Salacenonal



Compound IDCDAMM01312
Common nameSalacenonal
IUPAC name3-hydroxy-4,6a,6b,8a,14a-pentamethyl-11-methylidene-2-oxo-5,6,6a,7,8,9,10,12,12a,13,14,14b-dodecahydro-1H-picene-4a-carbaldehyde
Molecular formulaC29H42O3

Experimental data

Retention time15.19
Adduct[2M+Na]+
Actual mz899.628
Theoretical mz899.615
Error13.87
Ionizaton modePositive
Instrument typeLC-MS/MS-QTOF, spectrum predicted by MS-DIAL v4.9 integrated with MS-FINDER 3.60
Score5.13

Identifiers and class information

Inchi keyVHMQPAGFSQOURP-FYCJPVASNA-N
SmilesO=CC12C(=C(O)C(=O)CC1C3(C)CCC4(C)C5CC(=C)CCC5(C)CCC4(C)C3CC2)C
SuperclassLipids and lipid-like molecules
ClassPrenol lipids

Pharmacokinetic properties

Number of descriptor values(#stars)0
Number of non-conjugated amine groups (#amine)0
Number of amidine and guanidine groups (#amidine)0
Number of carboxylic acid groups (#acid)0
Number of non-conjugated amide groups (#amide)0
Number of rotatable bonds (#rotor)2
Number of reactive functional groups (#rtvFG)0
Predicted central nervous system activity (CNS)0
Molecular weight (mol_MW)438.649
Computed dipole moment(dipole)3.254
Total solvent accessible surface area (SASA)654.758
Hydrophobic component of SASA (FOSA)492.666
Hydrophilic component of SASA (FISA)132.357
Pie component of the SASA (PISA)29.735
Weakly polar component of the SASA (WPSA)0
Total solvent accesible volume (volume)1322.87
Number of hydrogen bond donors (donorHB)1
Number of hydrogen bond acceptors (accptHB)4.75
Free energy of solvation of dipole (dip^2/V)0.008006
Index of cohesive interaction in solids (ACxDN^.5/SA)0.0072546
Globularity descriptor (glob)0.890081
Predicted polarizability in cubic angstroms (QPpolrz)45.787
Predicted hexadecane/gas partition coefficient (QPlogPC16)11.858
Predicted octanol/gas partition coefficient (QPlogPoct)19.389
Predicted water/gas partition coefficient (QPlogPw)8.1
Predicted octanol/water partition coefficient (QPlogPo/w)4.753
Predicted aqueous solubility (QPlogS)-6.136
Conformation-independent predicted aqueous solubility (CIQPlogS)-6.397
Predicted IC50 value for blockage of HERG K+ channels (QPlogHERG)-3.452
Predicted apparent Caco-2 cell permeability in nm/sec (QPPCaco)550.503
Predicted brain/blood partition coefficient (QPlogBB)-0.671
Predicted apparent MDCK cell permeability in nm/sec (QPPMDCK)259.503
Predicted skin permeability, log Kp (QPlogKp)-3.662
PM3 calculated ionization potential (IP(ev))9.538
PM3 calculated electron affinity (EA(eV))0.563
Number of likely metabolic reactions (#metab)5
Prediction of binding to human serum albumin (QPlogKhsa)1.233
Predicted qualitative human oral absorption (HumanOralAbsorption)3
Predicted human oral absorption on 0 to 100% scale (PercentHumanOralAbsorption)100
Solvent-accessible surface area of fluorine atoms (SAFluorine)0
Solvent-accessible surface area of amide oxygen atoms (SAamideO)0
Van der Waals surface area (PSA)75.227
Number of nitrogen and oxygen atoms (#NandO)3
Number of violations of Lipinski’s rule of five (RuleOfFive)0
Number of violations of Jorgensen’s rule of three (RuleOfThree)1

Compound-target network

Cytoscape Graph

Protein targets associated with phytocompound

Uniprot ID Gene name Target name TTD_ID Prediction source
P35228NOS2Nitric oxide synthase, inducibleT02703SwissTargetPrediction
Q99720SIGMAR1Sigma opioid receptorT46360SwissTargetPrediction
P0DMS8ADORA3Adenosine A3 receptorT36059SwissTargetPrediction
P31213SRD5A2Steroid 5-alpha-reductase 2T71390SwissTargetPrediction
P27338MAOBMonoamine oxidase BT83011SwissTargetPrediction
P31645SLC6A4Serotonin transporter (by homology)T27812SwissTargetPrediction
Q01959SLC6A3Dopamine transporterT55959SwissTargetPrediction
P15538CYP11B1Cytochrome P450 11B1T84621SwissTargetPrediction
P19099CYP11B2Cytochrome P450 11B2T59056SwissTargetPrediction
P23141CES1Acyl coenzyme A:cholesterol acyltransferaseT76369SwissTargetPrediction
P10275ARAndrogen ReceptorT11211SwissTargetPrediction
Q92731ESR2Estrogen receptor betaT80896SwissTargetPrediction
P08235NR3C2Mineralocorticoid receptorT72168SwissTargetPrediction
P04150NR3C1Glucocorticoid receptorT40016SwissTargetPrediction
P06401PGRProgesterone receptorT22939SwissTargetPrediction
P08185SERPINA6Corticosteroid binding globulinT88452SwissTargetPrediction
P07148FABP1Fatty acid-binding protein, liver (by homology)T73712SwissTargetPrediction
Q14994NR1I3Nuclear receptor subfamily 1 group I member 3 (by homology)T69506SwissTargetPrediction
P11511CYP19A1Cytochrome P450 19A1T13260SwissTargetPrediction
Q9UHC9NPC1L1Niemann-Pick C1-like protein 1T33901SwissTargetPrediction
O14684PTGESProstaglandin E synthaseT02562SwissTargetPrediction
P29350PTPN6Protein-tyrosine phosphatase 1CT98264SwissTargetPrediction
P18031PTPN1Protein-tyrosine phosphatase 1BT16347SwissTargetPrediction
P17706PTPN2T-cell protein-tyrosine phosphataseT49156SwissTargetPrediction
P30307CDC25CDual specificity phosphatase Cdc25CT40569SwissTargetPrediction
P28845HSD11B111-beta-hydroxysteroid dehydrogenase 1T65200SwissTargetPrediction
P03372ESR1Estrogen receptor alphaT02506SwissTargetPrediction
Q13133NR1H3LXR-alphaT52297SwissTargetPrediction
P09917ALOX5Arachidonate 5-lipoxygenaseT00140SwissTargetPrediction
P21731TBXA2RThromboxane A2 receptorT76198SwissTargetPrediction
P14061HSD17B1Estradiol 17-beta-dehydrogenase 1T44011SwissTargetPrediction
P06276BCHEButyrylcholinesteraseT99799SwissTargetPrediction
Q16539MAPK14MAP kinase p38 alphaT65864SwissTargetPrediction
P56817BACE1Beta-secretase 1T79031SwissTargetPrediction
P37288AVPR1AVasopressin V1a receptor (by homology)T79232SwissTargetPrediction
P48147PREPProlyl endopeptidaseT86161SwissTargetPrediction
P49356FNTBFarnesyl protein transferaseT13127SwissTargetPrediction
P24723PRKCHProtein kinase C etaT40149SwissTargetPrediction
P80365HSD11B211-beta-hydroxysteroid dehydrogenase 2T43721SwissTargetPrediction
Q06124PTPN11Protein-tyrosine phosphatase 2CT13057SwissTargetPrediction
P04035HMGCRHMG-CoA reductaseT53585SwissTargetPrediction
Q16850CYP51A1Cytochrome P450 51 (by homology)T32972SwissTargetPrediction
P05093CYP17A1Cytochrome P450 17A1T89041SwissTargetPrediction
P11137MAP2Microtubule-associated protein 2T23276SwissTargetPrediction
O75460ERN1Serine/threonine-protein kinase/endoribonuclease IRE1T01003SwissTargetPrediction
Q99685MGLLMonoglyceride lipaseT18664SwissTargetPrediction
P01375TNFTNF-alphaT20178SwissTargetPrediction
O60760HPGDSHematopoietic prostaglandin D synthaseT19433SwissTargetPrediction
P55055NR1H2LXR-betaT13714SwissTargetPrediction
P35575G6PCGlucose-6-phosphataseT85221SwissTargetPrediction

Target associated diseases

TTD_ID Disease_ID Disease name ICD_11 Uniprot ID Gene names
T02703DI0083Chronic kidney disease[ICD-11: GB61]P35228NOS2
T02703DI0320Osteoarthritis[ICD-11: FA00-FA05]P35228NOS2
T02703DI0375Sepsis[ICD-11: 1G40-1G41]P35228NOS2
T02703DI0391Solid tumour/cancer[ICD-11: 2A00-2F9Z]P35228NOS2
T46360DI0105Cough[ICD-11: MD12]Q99720SIGMAR1
T36059DI0351Psoriasis[ICD-11: EA90]P0DMS8ADORA3
T36059DI0391Solid tumour/cancer[ICD-11: 2A00-2F9Z]P0DMS8ADORA3
T71390DI0348Prostate hyperplasia[ICD-11: GA90]P31213SRD5A2
T83011DI0115Dementia[ICD-11: 6D80-6D8Z]P27338MAOB
T83011DI0117Depression[ICD-11: 6A70-6A7Z]P27338MAOB
T83011DI0190Hypertension[ICD-11: BA00-BA04]P27338MAOB
T83011DI0243Malaria[ICD-11: 1F40-1F45]P27338MAOB
T83011DI0264Migraine[ICD-11: 8A80]P27338MAOB
T83011DI0331Parkinsonism[ICD-11: 8A00]P27338MAOB
T27812DI0033Anxiety disorder[ICD-11: 6B00-6B0Z]P31645SLC6A4
T27812DI0040Attention deficit hyperactivity disorder[ICD-11: 6A05]P31645SLC6A4
T27812DI0087Chronic pain[ICD-11: MG30]P31645SLC6A4
T27812DI0096concerning food/fluid intake symptom[ICD-11: MG43]P31645SLC6A4
T27812DI0101Corneal disease[ICD-11: 9A76-9A78]P31645SLC6A4
T27812DI0105Cough[ICD-11: MD12]P31645SLC6A4
T27812DI0117Depression[ICD-11: 6A70-6A7Z]P31645SLC6A4
T27812DI0264Migraine[ICD-11: 8A80]P31645SLC6A4
T27812DI0301Nicotine use disorder[ICD-11: 6C4A]P31645SLC6A4
T27812DI0308Obesity[ICD-11: 5B80-5B81]P31645SLC6A4
T27812DI0324Pain[ICD-11: MG30-MG3Z]P31645SLC6A4
T55959DI0040Attention deficit hyperactivity disorder[ICD-11: 6A05]Q01959SLC6A3
T55959DI0051Bipolar disorder[ICD-11: 6A60]Q01959SLC6A3
T55959DI0101Corneal disease[ICD-11: 9A76-9A78]Q01959SLC6A3
T55959DI0290Narcolepsy[ICD-11: 7A20]Q01959SLC6A3
T55959DI0308Obesity[ICD-11: 5B80-5B81]Q01959SLC6A3
T55959DI0331Parkinsonism[ICD-11: 8A00]Q01959SLC6A3
T84621DI0062Breast cancer[ICD-11: 2C60-2C6Y]P15538CYP11B1
T84621DI0108Cushing syndrome[ICD-11: 5A70]P15538CYP11B1
T59056DI0190Hypertension[ICD-11: BA00-BA04]P19099CYP11B2
T76369DI0335Peroxisomal disease[ICD-11: 5C57]P23141CES1
T76369DI0398Synthesis disorder[ICD-11: 5C52-5C59]P23141CES1
T11211DI0005Acne vulgaris[ICD-11: ED80]P10275AR
T11211DI0012Acute myeloid leukaemia[ICD-11: 2A60]P10275AR
T11211DI0021Alcoholic liver disease[ICD-11: DB94]P10275AR
T11211DI0062Breast cancer[ICD-11: 2C60-2C6Y]P10275AR
T11211DI0086Chronic obstructive pulmonary disease[ICD-11: CA22]P10275AR
T11211DI0145Female pelvic pain[ICD-11: GA34]P10275AR
T11211DI0194Hypo-osmolality/hyponatraemia[ICD-11: 5C72]P10275AR
T11211DI0237Low bone mass disorder[ICD-11: FB83]P10275AR
T11211DI0247Mammary tumour[ICD-11: 2C60-2C6Z]P10275AR
T11211DI0346Prostate cancer[ICD-11: 2C82]P10275AR
T11211DI0401Testicular dysfunction[ICD-11: 5A81]P10275AR
T80896DI0062Breast cancer[ICD-11: 2C60-2C6Y]Q92731ESR2
T80896DI0108Cushing syndrome[ICD-11: 5A70]Q92731ESR2
T80896DI0254Menopausal disorder[ICD-11: GA30]Q92731ESR2
T80896DI0432Vasomotor/allergic rhinitis[ICD-11: CA08]Q92731ESR2
T72168DI0018Adrenocortical insufficiency[ICD-11: 5A74]P08235NR3C2
T72168DI0083Chronic kidney disease[ICD-11: GB61]P08235NR3C2
T72168DI0100Contraceptive management[ICD-11: QA21]P08235NR3C2
T72168DI0175Heart failure[ICD-11: BD10-BD1Z]P08235NR3C2
T72168DI0190Hypertension[ICD-11: BA00-BA04]P08235NR3C2
T72168DI0194Hypo-osmolality/hyponatraemia[ICD-11: 5C72]P08235NR3C2
T40016DI0016Adaptive immunity immunodeficiency[ICD-11: 4A01]P04150NR3C1
T40016DI0022Allergic/hypersensitivity disorder[ICD-11: 4A80-4A8Z]P04150NR3C1
T40016DI0037Asthma[ICD-11: CA23]P04150NR3C1
T40016DI0086Chronic obstructive pulmonary disease[ICD-11: CA22]P04150NR3C1
T40016DI0108Cushing syndrome[ICD-11: 5A70]P04150NR3C1
T40016DI0280Muscular dystrophy[ICD-11: 8C70]P04150NR3C1
T40016DI0314Oesophagitis[ICD-11: DA24]P04150NR3C1
T40016DI0339Postoperative inflammation[ICD-11: 1A00-CA43]P04150NR3C1
T40016DI0366Rheumatoid arthritis[ICD-11: FA20]P04150NR3C1
T40016DI0391Solid tumour/cancer[ICD-11: 2A00-2F9Z]P04150NR3C1
T40016DI0432Vasomotor/allergic rhinitis[ICD-11: CA08]P04150NR3C1
T22939DI0062Breast cancer[ICD-11: 2C60-2C6Y]P06401PGR
T22939DI0100Contraceptive management[ICD-11: QA21]P06401PGR
T22939DI0255Menstrual cycle bleeding disorder[ICD-11: GA20]P06401PGR
T22939DI0344Preterm labour/delivery[ICD-11: JB00]P06401PGR
T22939DI0391Solid tumour/cancer[ICD-11: 2A00-2F9Z]P06401PGR
T88452DI0037Asthma[ICD-11: CA23]P08185SERPINA6
T88452DI0339Postoperative inflammation[ICD-11: 1A00-CA43]P08185SERPINA6
T88452DI0362Respiratory system disease[ICD-11: CB40-CB7Z]P08185SERPINA6
T73712DI0070Cardiovascular disease[ICD-11: BA00-BE2Z]P07148FABP1
T69506DI0126Dizziness and giddiness[ICD-11: MB48]Q14994NR1I3
T13260DI0062Breast cancer[ICD-11: 2C60-2C6Y]P11511CYP19A1
T13260DI0108Cushing syndrome[ICD-11: 5A70]P11511CYP19A1
T33901DI0188Hyper-lipoproteinaemia[ICD-11: 5C80]Q9UHC9NPC1L1
T02562DI0025Alzheimer disease[ICD-11: 8A20]O14684PTGES
T16347DI0009Acute diabete complication[ICD-11: 5A2Y]P18031PTPN1
T16347DI0062Breast cancer[ICD-11: 2C60-2C6Y]P18031PTPN1
T16347DI0308Obesity[ICD-11: 5B80-5B81]P18031PTPN1
T16347DI0417Type 2 diabetes mellitus[ICD-11: 5A11]P18031PTPN1
T49156DI0391Solid tumour/cancer[ICD-11: 2A00-2F9Z]P17706PTPN2
T65200DI0210Influenza[ICD-11: 1E30-1E32]P28845HSD11B1
T65200DI0239Lupus erythematosus[ICD-11: 4A40]P28845HSD11B1
T65200DI0417Type 2 diabetes mellitus[ICD-11: 5A11]P28845HSD11B1
T02506DI0106COVID-19[ICD-11: 1D6Y]P03372ESR1
T52297DI0117Depression[ICD-11: 6A70-6A7Z]Q13133NR1H3
T00140DI0037Asthma[ICD-11: CA23]P09917ALOX5
T00140DI0147Filariasis[ICD-11: 1F66]P09917ALOX5
T00140DI0403Thrombocytopenia[ICD-11: 3B64]P09917ALOX5
T76198DI0102Coronary atherosclerosis[ICD-11: BA52]P21731TBXA2R
T76198DI0121Diabetic foot ulcer[ICD-11: BD54]P21731TBXA2R
T76198DI0287Myocardial infarction[ICD-11: BA41-BA43]P21731TBXA2R
T76198DI0378Sexual dysfunction[ICD-11: HA00-HA01]P21731TBXA2R
T99799DI0324Pain[ICD-11: MG30-MG3Z]P06276BCHE
T99799DI0411Tonus and reflex abnormality[ICD-11: MB47]P06276BCHE
T65864DI0102Coronary atherosclerosis[ICD-11: BA52]Q16539MAPK14
T65864DI0287Myocardial infarction[ICD-11: BA41-BA43]Q16539MAPK14
T65864DI0366Rheumatoid arthritis[ICD-11: FA20]Q16539MAPK14
T65864DI0437Vitamin deficiency[ICD-11: 5B55-5B5F]Q16539MAPK14
T79031DI0025Alzheimer disease[ICD-11: 8A20]P56817BACE1
T79232DI0009Acute diabete complication[ICD-11: 5A2Y]P37288AVPR1A
T79232DI0041Autism spectrum disorder[ICD-11: 6A02]P37288AVPR1A
T79232DI0190Hypertension[ICD-11: BA00-BA04]P37288AVPR1A
T79232DI0194Hypo-osmolality/hyponatraemia[ICD-11: 5C72]P37288AVPR1A
T79232DI0236Localisation[ICD-11: N.A.]P37288AVPR1A
T86161DI0092Coeliac disease[ICD-11: DA95]P48147PREP
T86161DI0210Influenza[ICD-11: 1E30-1E32]P48147PREP
T86161DI0238Lung cancer[ICD-11: 2C25]P48147PREP
T86161DI0265Mild neurocognitive disorder[ICD-11: 6D71]P48147PREP
T13127DI0342Premature ageing appearance[ICD-11: LD2B]P49356FNTB
T40149DI0184Human immunodeficiency virus disease[ICD-11: 1C60-1C62]P24723PRKCH
T43721DI0417Type 2 diabetes mellitus[ICD-11: 5A11]P80365HSD11B2
T13057DI0391Solid tumour/cancer[ICD-11: 2A00-2F9Z]Q06124PTPN11
T53585DI0070Cardiovascular disease[ICD-11: BA00-BE2Z]P04035HMGCR
T53585DI0102Coronary atherosclerosis[ICD-11: BA52]P04035HMGCR
T53585DI0128Dyslipidemia[ICD-11: 5C80-5C81]P04035HMGCR
T53585DI0188Hyper-lipoproteinaemia[ICD-11: 5C80]P04035HMGCR
T53585DI0275Multiple sclerosis[ICD-11: 8A40]P04035HMGCR
T53585DI0287Myocardial infarction[ICD-11: BA41-BA43]P04035HMGCR
T53585DI0324Pain[ICD-11: MG30-MG3Z]P04035HMGCR
T32972DI0209Infectious meningitis[ICD-11: 1D01]Q16850CYP51A1
T32972DI0289Nail/perionychium infection[ICD-11: EE12]Q16850CYP51A1
T32972DI0316Onchocerciasis[ICD-11: 1F6A]Q16850CYP51A1
T89041DI0346Prostate cancer[ICD-11: 2C82]P05093CYP17A1
T23276DI0036Arteries/arterioles disorder[ICD-11: BD52]P11137MAP2
T23276DI0252Melanoma[ICD-11: 2C30]P11137MAP2
T23276DI0326Pancreatic cancer[ICD-11: 2C10]P11137MAP2
T23276DI0391Solid tumour/cancer[ICD-11: 2A00-2F9Z]P11137MAP2
T01003DI0062Breast cancer[ICD-11: 2C60-2C6Y]O75460ERN1
T18664DI0163General pain disorder[ICD-11: 8E43]Q99685MGLL
T18664DI0409Tic disorder[ICD-11: 8A05]Q99685MGLL
T20178DI0035Arterial occlusive disease[ICD-11: BD40]P01375TNF
T20178DI0274Multiple myeloma[ICD-11: 2A83]P01375TNF
T20178DI0351Psoriasis[ICD-11: EA90]P01375TNF
T20178DI0366Rheumatoid arthritis[ICD-11: FA20]P01375TNF
T19433DI0148Flatworm infection[ICD-11: 1F70-1F86]O60760HPGDS
T13714DI0039Atopic eczema[ICD-11: EA80]P55055NR1H2
T85221DI0201Inborn carbohydrate metabolism error[ICD-11: 5C51]P35575G6PC

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