CE(18:2(9Z,12Z))



Compound IDCDAMM01865
Common nameCE(18:2(9Z,12Z))
IUPAC name[10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] octadeca-9,12-dienoate
Molecular formulaC45H76O2

Experimental data

Retention time19.42
Adduct[M+K]+
Actual mz687.55
Theoretical mz687.548
Error3.41
Ionizaton modePositive
Instrument typeLC-MS/MS-QTOF, spectrum predicted by MS-DIAL v4.9 integrated with MS-FINDER 3.60
Score5.956

Identifiers and class information

Inchi keyNAACPBBQTFFYQB-XHDSEGDBSA-N
SmilesO=C(OC1CC2=CCC3C(CCC4(C)C(CCC34)C(C)CCCC(C)C)C2(C)CC1)CCCCCCCC=CCC=CCCCCC
SuperclassLipids and lipid-like molecules
ClassSteroids and steroid derivatives

Plant source

  • Curcuma longa L.

    • Pharmacokinetic properties

    Number of descriptor values(#stars)12
    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)20
    Number of reactive functional groups (#rtvFG)1
    Predicted central nervous system activity (CNS)-2
    Molecular weight (mol_MW)649.094
    Computed dipole moment(dipole)2.855
    Total solvent accessible surface area (SASA)1329.16
    Hydrophobic component of SASA (FOSA)1246.28
    Hydrophilic component of SASA (FISA)33.989
    Pie component of the SASA (PISA)48.884
    Weakly polar component of the SASA (WPSA)0
    Total solvent accesible volume (volume)2482.54
    Number of hydrogen bond donors (donorHB)0
    Number of hydrogen bond acceptors (accptHB)2
    Free energy of solvation of dipole (dip^2/V)0.0032822
    Index of cohesive interaction in solids (ACxDN^.5/SA)0
    Globularity descriptor (glob)0.667094
    Predicted polarizability in cubic angstroms (QPpolrz)80.822
    Predicted hexadecane/gas partition coefficient (QPlogPC16)23.729
    Predicted octanol/gas partition coefficient (QPlogPoct)26.747
    Predicted water/gas partition coefficient (QPlogPw)1.04
    Predicted octanol/water partition coefficient (QPlogPo/w)14.339
    Predicted aqueous solubility (QPlogS)-17.102
    Conformation-independent predicted aqueous solubility (CIQPlogS)-11.977
    Predicted IC50 value for blockage of HERG K+ channels (QPlogHERG)-7.152
    Predicted apparent Caco-2 cell permeability in nm/sec (QPPCaco)4716.09
    Predicted brain/blood partition coefficient (QPlogBB)-1.151
    Predicted apparent MDCK cell permeability in nm/sec (QPPMDCK)2644.92
    Predicted skin permeability, log Kp (QPlogKp)-0.054
    PM3 calculated ionization potential (IP(ev))9.53
    PM3 calculated electron affinity (EA(eV))-0.91
    Number of likely metabolic reactions (#metab)6
    Prediction of binding to human serum albumin (QPlogKhsa)4.441
    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)34.318
    Number of nitrogen and oxygen atoms (#NandO)2
    Number of violations of Lipinski’s rule of five (RuleOfFive)2
    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
    P00915CA1Carbonic anhydrase IT13201SEA
    P00918CA2Carbonic anhydrase IIT20401SEA
    Q15125EBPAnti-estrogen binding site (AEBS)T25317SEA
    Q16739UGCGCeramide glucosyltransferaseT14908SEA
    Q96RI1NR1H4Bile acid receptor FXRT51426SEA
    P31213SRD5A2Steroid 5-alpha-reductase 2T71390SEA
    P10275ARAndrogen ReceptorT11211SEA
    Q92731ESR2Estrogen receptor betaT80896SEA
    P08185SERPINA6Corticosteroid binding globulinT88452SEA
    P18405SRD5A1Steroid 5-alpha-reductase 1T70309SEA
    Q9UHC9NPC1L1Niemann-Pick C1-like protein 1T33901SEA
    P30307CDC25CDual specificity phosphatase Cdc25CT40569SEA
    P11473VDRVitamin D receptorT34234SEA
    Q8TDU6GPBAR1G-protein coupled bile acid receptor 1T86273SEA
    P03372ESR1Estrogen receptor alphaT02506SEA
    Q13133NR1H3LXR-alphaT52297SEA
    P11413G6PDGlucose-6-phosphate 1-dehydrogenaseT63484SEA
    P05093CYP17A1Cytochrome P450 17A1T89041SEA
    P05230FGF1Acidic fibroblast growth factorT18639SEA
    P30307CDC25CDual specificity phosphatase Cdc25CT40569SEA
    Q12908SLC10A2Ileal bile acid transporterT24982SEA
    P60568IL2Interleukin-2T61698SEA
    P35398RORANuclear receptor ROR-alphaT43206SEA
    P29317EPHA2Ephrin type-A receptor 2T57278SEA
    Q13822ENPP2AutotaxinT63512SEA
    P54756EPHA5Ephrin type-A receptor 5T18474SEA
    P54764EPHA4Ephrin type-A receptor 4T70234SEA
    P54753EPHB3Ephrin type-B receptor 3T56121SEA
    Q14973SLC10A1Bile acid transporterT99189SEA
    P29322EPHA8Ephrin type-A receptor 8T58266SEA
    Q15375EPHA7Ephrin type-A receptor 7T57006SEA
    P54762EPHB1Ephrin type-B receptor 1T02446SEA
    O15439ABCC4Multidrug resistance protein 4T39919SEA
    P01730CD4T-cell surface glycoprotein CD4T10191SEA

    Target associated diseases

    TTD_ID Disease_ID Disease name ICD_11 Uniprot ID Gene names
    T13201DI0166Glaucoma[ICD-11: 9C61]P00915CA1
    T13201DI0372Seborrhoeic dermatitis[ICD-11: EA81]P00915CA1
    T20401DI0046Bacterial infection[ICD-11: 1A00-1C4Z]P00918CA2
    T20401DI0137Essential hypertension[ICD-11: BA00]P00918CA2
    T20401DI0166Glaucoma[ICD-11: 9C61]P00918CA2
    T20401DI0175Heart failure[ICD-11: BD10-BD1Z]P00918CA2
    T20401DI0214Insomnia[ICD-11: 7A00-7A0Z]P00918CA2
    T20401DI0372Seborrhoeic dermatitis[ICD-11: EA81]P00918CA2
    T25317DI0366Rheumatoid arthritis[ICD-11: FA20]Q15125EBP
    T14908DI0242Lysosomal disease[ICD-11: 5C56]Q16739UGCG
    T14908DI0257Metabolic disorder[ICD-11: 5C50-5D2Z]Q16739UGCG
    T51426DI0043Autoimmune liver disease[ICD-11: DB96]Q96RI1NR1H4
    T51426DI0077Cholelithiasis[ICD-11: DC11]Q96RI1NR1H4
    T51426DI0320Osteoarthritis[ICD-11: FA00-FA05]Q96RI1NR1H4
    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
    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
    T70309DI0347Prostate disease[ICD-11: GA91]P18405SRD5A1
    T33901DI0188Hyper-lipoproteinaemia[ICD-11: 5C80]Q9UHC9NPC1L1
    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
    T63484DI0086Chronic obstructive pulmonary disease[ICD-11: CA22]P11413G6PD
    T89041DI0346Prostate cancer[ICD-11: 2C82]P05093CYP17A1
    T18639DI0081Chronic arterial occlusive disease[ICD-11: BD4Z]P05230FGF1
    T18639DI0102Coronary atherosclerosis[ICD-11: BA52]P05230FGF1
    T24982DI0349Pruritus[ICD-11: EC90]Q12908SLC10A2
    T61698DI0275Multiple sclerosis[ICD-11: 8A40]P60568IL2
    T61698DI0361Renal cell carcinoma[ICD-11: 2C90]P60568IL2
    T43206DI0235Liver cancer[ICD-11: 2C12]P35398RORA
    T43206DI0417Type 2 diabetes mellitus[ICD-11: 5A11]P35398RORA
    T57278DI0060Brain cancer[ICD-11: 2A00]P29317EPHA2
    T57278DI0391Solid tumour/cancer[ICD-11: 2A00-2F9Z]P29317EPHA2
    T63512DI0199Idiopathic interstitial pneumonitis[ICD-11: CB03]Q13822ENPP2
    T70234DI0391Solid tumour/cancer[ICD-11: 2A00-2F9Z]P54764EPHA4
    T99189DI0179Hepatitis virus infection[ICD-11: 1E50-1E51]Q14973SLC10A1
    T10191DI0184Human immunodeficiency virus disease[ICD-11: 1C60-1C62]P01730CD4

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