calotroproceryl acetate A



Compound IDCDAMM00955
Common namecalotroproceryl acetate A
IUPAC name(4,4,6a,6b,8a,12,14b-heptamethyl-11-methylidene-1,2,3,6,7,8,9,10,12,12a,14,14a-dodecahydropicen-3-yl) acetate
Molecular formulaC32H48O2

Experimental data

Retention time11.89
Adduct[M+Na]+
Actual mz487.354
Theoretical mz487.354
Error1.27
Ionizaton modePositive
Instrument typeLC-MS/MS-QTOF, spectrum predicted by MS-DIAL v4.9 integrated with MS-FINDER 3.60
Score7.1605

Identifiers and class information

Inchi keyCGQANNYVYZXKJK-WQSRGKGMSA-N
SmilesO=C(OC1CCC2(C(=CCC3(C)C2CC=C4C5C(C(=C)CCC5(C)CCC43C)C)C1(C)C)C)C
SuperclassLipids and lipid-like molecules
ClassPrenol lipids

Pharmacokinetic properties

Number of descriptor values(#stars)5
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)1
Number of reactive functional groups (#rtvFG)1
Predicted central nervous system activity (CNS)1
Molecular weight (mol_MW)464.73
Computed dipole moment(dipole)3.168
Total solvent accessible surface area (SASA)734.217
Hydrophobic component of SASA (FOSA)634.533
Hydrophilic component of SASA (FISA)41.995
Pie component of the SASA (PISA)57.689
Weakly polar component of the SASA (WPSA)0
Total solvent accesible volume (volume)1487.76
Number of hydrogen bond donors (donorHB)0
Number of hydrogen bond acceptors (accptHB)2
Free energy of solvation of dipole (dip^2/V)0.0067455
Index of cohesive interaction in solids (ACxDN^.5/SA)0
Globularity descriptor (glob)0.858411
Predicted polarizability in cubic angstroms (QPpolrz)53.295
Predicted hexadecane/gas partition coefficient (QPlogPC16)12.574
Predicted octanol/gas partition coefficient (QPlogPoct)18.653
Predicted water/gas partition coefficient (QPlogPw)3.914
Predicted octanol/water partition coefficient (QPlogPo/w)7.804
Predicted aqueous solubility (QPlogS)-8.921
Conformation-independent predicted aqueous solubility (CIQPlogS)-8.232
Predicted IC50 value for blockage of HERG K+ channels (QPlogHERG)-4.098
Predicted apparent Caco-2 cell permeability in nm/sec (QPPCaco)3959.7
Predicted brain/blood partition coefficient (QPlogBB)0.123
Predicted apparent MDCK cell permeability in nm/sec (QPPMDCK)2189.54
Predicted skin permeability, log Kp (QPlogKp)-1.994
PM3 calculated ionization potential (IP(ev))9.345
PM3 calculated electron affinity (EA(eV))-0.951
Number of likely metabolic reactions (#metab)5
Prediction of binding to human serum albumin (QPlogKhsa)2.36
Predicted qualitative human oral absorption (HumanOralAbsorption)1
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)34.906
Number of nitrogen and oxygen atoms (#NandO)2
Number of violations of Lipinski’s rule of five (RuleOfFive)1
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
P31213SRD5A2Steroid 5-alpha-reductase 2T71390SwissTargetPrediction
P10275ARAndrogen ReceptorT11211SwissTargetPrediction
P11511CYP19A1Cytochrome P450 19A1T13260SwissTargetPrediction
Q9UHC9NPC1L1Niemann-Pick C1-like protein 1T33901SwissTargetPrediction
O14684PTGESProstaglandin E synthaseT02562SwissTargetPrediction
P18031PTPN1Protein-tyrosine phosphatase 1BT16347SwissTargetPrediction and SEA
P17706PTPN2T-cell protein-tyrosine phosphataseT49156SEA
P28845HSD11B111-beta-hydroxysteroid dehydrogenase 1T65200SwissTargetPrediction
Q13133NR1H3LXR-alphaT52297SwissTargetPrediction
P23975SLC6A2Norepinephrine transporterT21945SwissTargetPrediction
P04035HMGCRHMG-CoA reductaseT53585SwissTargetPrediction
P05093CYP17A1Cytochrome P450 17A1T89041SwissTargetPrediction
P49841GSK3BGlycogen synthase kinase-3 betaT70977SwissTargetPrediction
P01584IL1BInterleukin-1 betaT42000SEA
P55055NR1H2LXR-betaT13714SwissTargetPrediction
P55157MTTPMicrosomal triglyceride transfer protein large subunitT46628SwissTargetPrediction
P04114APOBApolipoprotein B-100T07533SwissTargetPrediction

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
T71390DI0348Prostate hyperplasia[ICD-11: GA90]P31213SRD5A2
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
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
T52297DI0117Depression[ICD-11: 6A70-6A7Z]Q13133NR1H3
T21945DI0013Acute pain[ICD-11: MG31]P23975SLC6A2
T21945DI0040Attention deficit hyperactivity disorder[ICD-11: 6A05]P23975SLC6A2
T21945DI0087Chronic pain[ICD-11: MG30]P23975SLC6A2
T21945DI0101Corneal disease[ICD-11: 9A76-9A78]P23975SLC6A2
T21945DI0117Depression[ICD-11: 6A70-6A7Z]P23975SLC6A2
T21945DI0166Glaucoma[ICD-11: 9C61]P23975SLC6A2
T21945DI0264Migraine[ICD-11: 8A80]P23975SLC6A2
T21945DI0301Nicotine use disorder[ICD-11: 6C4A]P23975SLC6A2
T21945DI0308Obesity[ICD-11: 5B80-5B81]P23975SLC6A2
T21945DI0324Pain[ICD-11: MG30-MG3Z]P23975SLC6A2
T21945DI0395Stomach cancer[ICD-11: 2B72]P23975SLC6A2
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
T89041DI0346Prostate cancer[ICD-11: 2C82]P05093CYP17A1
T70977DI0288Myotonic disorder[ICD-11: 8C71]P49841GSK3B
T42000DI0267Mineral excesses[ICD-11: 5B91]P01584IL1B
T42000DI0269Monogenic autoinflammatory syndrome[ICD-11: 4A60]P01584IL1B
T42000DI0320Osteoarthritis[ICD-11: FA00-FA05]P01584IL1B
T42000DI0366Rheumatoid arthritis[ICD-11: FA20]P01584IL1B
T13714DI0039Atopic eczema[ICD-11: EA80]P55055NR1H2
T46628DI0188Hyper-lipoproteinaemia[ICD-11: 5C80]P55157MTTP
T07533DI0188Hyper-lipoproteinaemia[ICD-11: 5C80]P04114APOB

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