7-Dehydrodesmosterol



Compound IDCDAMM01885
Common name7-Dehydrodesmosterol
IUPAC name10,13-dimethyl-17-(6-methylhept-5-en-2-yl)-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-ol
Molecular formulaC27H42O

Experimental data

Retention time22.33
Adduct[M+Na]+
Actual mz405.312
Theoretical mz405.313
Error3.75
Ionizaton modePositive
Instrument typeLC-MS/MS-QTOF, spectrum predicted by MS-DIAL v4.9 integrated with MS-FINDER 3.60
Score6.4857

Identifiers and class information

Inchi keyRUSSPKPUXDSHNC-DDPQNLDTSA-N
SmilesOC1CC2=CC=C3C(CCC4(C)C3CCC4C(C)CCC=C(C)C)C2(C)CC1
SuperclassLipids and lipid-like molecules
ClassSteroids and steroid derivatives

Plant source

  • Curcuma longa L.

    • Pharmacokinetic properties

    Number of descriptor values(#stars)4
    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)5
    Number of reactive functional groups (#rtvFG)0
    Predicted central nervous system activity (CNS)0
    Molecular weight (mol_MW)382.628
    Computed dipole moment(dipole)2.198
    Total solvent accessible surface area (SASA)722.592
    Hydrophobic component of SASA (FOSA)619.651
    Hydrophilic component of SASA (FISA)39.714
    Pie component of the SASA (PISA)63.227
    Weakly polar component of the SASA (WPSA)0
    Total solvent accesible volume (volume)1361.23
    Number of hydrogen bond donors (donorHB)1
    Number of hydrogen bond acceptors (accptHB)1.7
    Free energy of solvation of dipole (dip^2/V)0.0035499
    Index of cohesive interaction in solids (ACxDN^.5/SA)0.0023526
    Globularity descriptor (glob)0.822042
    Predicted polarizability in cubic angstroms (QPpolrz)45.716
    Predicted hexadecane/gas partition coefficient (QPlogPC16)11.799
    Predicted octanol/gas partition coefficient (QPlogPoct)16.896
    Predicted water/gas partition coefficient (QPlogPw)4.195
    Predicted octanol/water partition coefficient (QPlogPo/w)6.952
    Predicted aqueous solubility (QPlogS)-8.04
    Conformation-independent predicted aqueous solubility (CIQPlogS)-6.49
    Predicted IC50 value for blockage of HERG K+ channels (QPlogHERG)-4.713
    Predicted apparent Caco-2 cell permeability in nm/sec (QPPCaco)4161.95
    Predicted brain/blood partition coefficient (QPlogBB)-0.13
    Predicted apparent MDCK cell permeability in nm/sec (QPPMDCK)2310.66
    Predicted skin permeability, log Kp (QPlogKp)-1.549
    PM3 calculated ionization potential (IP(ev))8.494
    PM3 calculated electron affinity (EA(eV))-0.443
    Number of likely metabolic reactions (#metab)7
    Prediction of binding to human serum albumin (QPlogKhsa)1.82
    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)21.555
    Number of nitrogen and oxygen atoms (#NandO)1
    Number of violations of Lipinski’s rule of five (RuleOfFive)1
    Number of violations of Jorgensen’s rule of three (RuleOfThree)2

    Compound-target network

    Cytoscape Graph

    Protein targets associated with phytocompound

    Uniprot ID Gene name Target name TTD_ID Prediction source
    P08173CHRM4Muscarinic acetylcholine receptor M4T20709SwissTargetPrediction
    P08912CHRM5Muscarinic acetylcholine receptor M5T79961SwissTargetPrediction
    P11229CHRM1Muscarinic acetylcholine receptor M1T28893SwissTargetPrediction
    Q12809KCNH2HERGT20251SwissTargetPrediction
    P20309CHRM3Muscarinic acetylcholine receptor M3T67684SwissTargetPrediction
    Q96RI1NR1H4Bile acid receptor FXRT51426SEA
    P21554CNR1Cannabinoid receptor 1 (by homology)T76685SwissTargetPrediction
    P10275ARAndrogen ReceptorT11211SwissTargetPrediction
    Q92731ESR2Estrogen receptor betaT80896SwissTargetPrediction and SEA
    P08185SERPINA6Corticosteroid binding globulinT88452SEA
    P11511CYP19A1Cytochrome P450 19A1T13260SwissTargetPrediction
    Q9UHC9NPC1L1Niemann-Pick C1-like protein 1T33901SwissTargetPrediction and SEA
    P18031PTPN1Protein-tyrosine phosphatase 1BT16347SwissTargetPrediction
    P30307CDC25CDual specificity phosphatase Cdc25CT40569SwissTargetPrediction and SEA
    P11473VDRVitamin D receptorT34234SwissTargetPrediction and SEA
    Q8TDU6GPBAR1G-protein coupled bile acid receptor 1T86273SEA
    P03372ESR1Estrogen receptor alphaT02506SwissTargetPrediction
    Q13133NR1H3LXR-alphaT52297SwissTargetPrediction
    P23975SLC6A2Norepinephrine transporterT21945SwissTargetPrediction
    P35270SPRSubstance-P receptorT47094SwissTargetPrediction
    P30559OXTROxytocin receptor (by homology)T84486SwissTargetPrediction
    P37288AVPR1AVasopressin V1a receptor (by homology)T79232SwissTargetPrediction
    P04035HMGCRHMG-CoA reductaseT53585SwissTargetPrediction
    P11413G6PDGlucose-6-phosphate 1-dehydrogenaseT63484SEA
    P05093CYP17A1Cytochrome P450 17A1T89041SwissTargetPrediction and SEA
    P32246CCR1C-C chemokine receptor type 1T16016SwissTargetPrediction
    P47871GCGRGlucagon receptorT60182SwissTargetPrediction
    P49810PSEN2Gamma-secretaseT99204SwissTargetPrediction
    P34972CNR2Cannabinoid receptor 2T37693SwissTargetPrediction
    Q05655PRKCDProtein kinase C deltaT44861SwissTargetPrediction
    P30307CDC25CDual specificity phosphatase Cdc25CT40569SEA
    P23415GLRA1Glycine receptor subunit alpha-1T50269SwissTargetPrediction
    P35398RORANuclear receptor ROR-alphaT43206SEA
    Q07973CYP24A1Cytochrome P450 24A1T92458SEA
    Q14973SLC10A1Bile acid transporterT99189SEA
    Q12772SREBF2Sterol regulatory element-binding protein 2T03385SwissTargetPrediction
    P21757MSR1Macrophage scavenger receptor types I and IIT50007SEA

    Target associated diseases

    TTD_ID Disease_ID Disease name ICD_11 Uniprot ID Gene names
    T20709DI0037Asthma[ICD-11: CA23]P08173CHRM4
    T20709DI0141Eye anterior segment structural developmental anomaly[ICD-11: LA11]P08173CHRM4
    T20709DI0166Glaucoma[ICD-11: 9C61]P08173CHRM4
    T20709DI0293Nausea/vomiting[ICD-11: MD90]P08173CHRM4
    T20709DI0362Respiratory system disease[ICD-11: CB40-CB7Z]P08173CHRM4
    T79961DI0002Abnormal micturition[ICD-11: MF50]P08912CHRM5
    T79961DI0032Anterior uveitis[ICD-11: 9A96]P08912CHRM5
    T79961DI0034Appearance/behaviour symptom[ICD-11: MB23]P08912CHRM5
    T79961DI0037Asthma[ICD-11: CA23]P08912CHRM5
    T79961DI0061Brain disease[ICD-11: 8C70-8E61]P08912CHRM5
    T79961DI0071Central and peripheral nervous disease[ICD-11: 8A04-8E7Z]P08912CHRM5
    T79961DI0086Chronic obstructive pulmonary disease[ICD-11: CA22]P08912CHRM5
    T79961DI0093Cognition symptoms/signs/clinical symptom[ICD-11: MB21]P08912CHRM5
    T79961DI0105Cough[ICD-11: MD12]P08912CHRM5
    T79961DI0124Digestive system disease[ICD-11: DE2Z]P08912CHRM5
    T79961DI0145Female pelvic pain[ICD-11: GA34]P08912CHRM5
    T79961DI0154Functional bladder disorder[ICD-11: GC50]P08912CHRM5
    T79961DI0158Gastritis[ICD-11: DA42]P08912CHRM5
    T79961DI0162General examination[ICD-11: QA00]P08912CHRM5
    T79961DI0166Glaucoma[ICD-11: 9C61]P08912CHRM5
    T79961DI0190Hypertension[ICD-11: BA00-BA04]P08912CHRM5
    T79961DI0208Infectious gastroenteritis/colitis[ICD-11: 1A40]P08912CHRM5
    T79961DI0218Irritable bowel syndrome[ICD-11: DD91]P08912CHRM5
    T79961DI0307Nystagmus[ICD-11: 9C84]P08912CHRM5
    T79961DI0315Oesophagus motility disorder[ICD-11: DA21]P08912CHRM5
    T79961DI0324Pain[ICD-11: MG30-MG3Z]P08912CHRM5
    T79961DI0329Pancreatitis[ICD-11: DC31-DC34]P08912CHRM5
    T79961DI0331Parkinsonism[ICD-11: 8A00]P08912CHRM5
    T79961DI0333Peptic ulcer[ICD-11: DA61]P08912CHRM5
    T79961DI0338Polyuria[ICD-11: MF55]P08912CHRM5
    T79961DI0411Tonus and reflex abnormality[ICD-11: MB47]P08912CHRM5
    T79961DI0421Unspecific substance harmful effect[ICD-11: NE6Z]P08912CHRM5
    T79961DI0424Urgency[ICD-11: N.A.]P08912CHRM5
    T28893DI0001Abdominal pelvic pain[ICD-11: MD81]P11229CHRM1
    T28893DI0086Chronic obstructive pulmonary disease[ICD-11: CA22]P11229CHRM1
    T28893DI0101Corneal disease[ICD-11: 9A76-9A78]P11229CHRM1
    T28893DI0129Dystonic disorder[ICD-11: 8A02]P11229CHRM1
    T28893DI0154Functional bladder disorder[ICD-11: GC50]P11229CHRM1
    T28893DI0157Gastric ulcer[ICD-11: DA60]P11229CHRM1
    T28893DI0166Glaucoma[ICD-11: 9C61]P11229CHRM1
    T28893DI0186Hyperhidrosis[ICD-11: EE00]P11229CHRM1
    T28893DI0218Irritable bowel syndrome[ICD-11: DD91]P11229CHRM1
    T28893DI0331Parkinsonism[ICD-11: 8A00]P11229CHRM1
    T28893DI0333Peptic ulcer[ICD-11: DA61]P11229CHRM1
    T28893DI0371Sebaceous gland disorder[ICD-11: ED91]P11229CHRM1
    T20251DI0175Heart failure[ICD-11: BD10-BD1Z]Q12809KCNH2
    T67684DI0037Asthma[ICD-11: CA23]P20309CHRM3
    T67684DI0086Chronic obstructive pulmonary disease[ICD-11: CA22]P20309CHRM3
    T67684DI0154Functional bladder disorder[ICD-11: GC50]P20309CHRM3
    T67684DI0166Glaucoma[ICD-11: 9C61]P20309CHRM3
    T67684DI0293Nausea/vomiting[ICD-11: MD90]P20309CHRM3
    T67684DI0333Peptic ulcer[ICD-11: DA61]P20309CHRM3
    T67684DI0362Respiratory system disease[ICD-11: CB40-CB7Z]P20309CHRM3
    T67684DI0371Sebaceous gland disorder[ICD-11: ED91]P20309CHRM3
    T67684DI0382Sjogren syndrome[ICD-11: 4A43]P20309CHRM3
    T67684DI0411Tonus and reflex abnormality[ICD-11: MB47]P20309CHRM3
    T51426DI0043Autoimmune liver disease[ICD-11: DB96]Q96RI1NR1H4
    T51426DI0077Cholelithiasis[ICD-11: DC11]Q96RI1NR1H4
    T51426DI0320Osteoarthritis[ICD-11: FA00-FA05]Q96RI1NR1H4
    T76685DI0031Anorexia nervosa[ICD-11: 6B80]P21554CNR1
    T76685DI0214Insomnia[ICD-11: 7A00-7A0Z]P21554CNR1
    T76685DI0308Obesity[ICD-11: 5B80-5B81]P21554CNR1
    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
    T88452DI0037Asthma[ICD-11: CA23]P08185SERPINA6
    T88452DI0339Postoperative inflammation[ICD-11: 1A00-CA43]P08185SERPINA6
    T88452DI0362Respiratory system disease[ICD-11: CB40-CB7Z]P08185SERPINA6
    T13260DI0062Breast cancer[ICD-11: 2C60-2C6Y]P11511CYP19A1
    T13260DI0108Cushing syndrome[ICD-11: 5A70]P11511CYP19A1
    T33901DI0188Hyper-lipoproteinaemia[ICD-11: 5C80]Q9UHC9NPC1L1
    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
    T34234DI0083Chronic kidney disease[ICD-11: GB61]P11473VDR
    T34234DI0171Hair/hair growth developmental defect[ICD-11: LC30]P11473VDR
    T34234DI0189Hyper-parathyroidism[ICD-11: 5A51]P11473VDR
    T34234DI0195Hypo-parathyroidism[ICD-11: 5A50]P11473VDR
    T34234DI0266Mineral deficiency[ICD-11: 5B5K]P11473VDR
    T34234DI0351Psoriasis[ICD-11: EA90]P11473VDR
    T34234DI0437Vitamin deficiency[ICD-11: 5B55-5B5F]P11473VDR
    T86273DI0417Type 2 diabetes mellitus[ICD-11: 5A11]Q8TDU6GPBAR1
    T02506DI0106COVID-19[ICD-11: 1D6Y]P03372ESR1
    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
    T47094DI0117Depression[ICD-11: 6A70-6A7Z]P35270SPR
    T47094DI0293Nausea/vomiting[ICD-11: MD90]P35270SPR
    T84486DI0009Acute diabete complication[ICD-11: 5A2Y]P30559OXTR
    T84486DI0041Autism spectrum disorder[ICD-11: 6A02]P30559OXTR
    T84486DI0340Postpartum haemorrhage[ICD-11: JA43]P30559OXTR
    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
    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
    T63484DI0086Chronic obstructive pulmonary disease[ICD-11: CA22]P11413G6PD
    T89041DI0346Prostate cancer[ICD-11: 2C82]P05093CYP17A1
    T16016DI0120Diabetes mellitus[ICD-11: 5A10]P32246CCR1
    T16016DI0366Rheumatoid arthritis[ICD-11: FA20]P32246CCR1
    T60182DI0193Hypo-glycaemia[ICD-11: 5A41]P47871GCGR
    T99204DI0320Osteoarthritis[ICD-11: FA00-FA05]P49810PSEN2
    T99204DI0380Shoulder lesion[ICD-11: FB53]P49810PSEN2
    T99204DI0390Soft tissue disorder[ICD-11: FB56]P49810PSEN2
    T37693DI0040Attention deficit hyperactivity disorder[ICD-11: 6A05]P34972CNR2
    T37693DI0214Insomnia[ICD-11: 7A00-7A0Z]P34972CNR2
    T44861DI0287Myocardial infarction[ICD-11: BA41-BA43]Q05655PRKCD
    T50269DI0411Tonus and reflex abnormality[ICD-11: MB47]P23415GLRA1
    T43206DI0235Liver cancer[ICD-11: 2C12]P35398RORA
    T43206DI0417Type 2 diabetes mellitus[ICD-11: 5A11]P35398RORA
    T92458DI0351Psoriasis[ICD-11: EA90]Q07973CYP24A1
    T99189DI0179Hepatitis virus infection[ICD-11: 1E50-1E51]Q14973SLC10A1

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