Taxusabietane D



Compound IDCDAMM01941
Common nameTaxusabietane D
IUPAC name[3,4,5-triacetyloxy-6-[[10-acetyloxy-4b-(acetyloxymethyl)-4-hydroxy-8,8-dimethyl-7-oxo-2-propan-2-yl-6,8a,9,10-tetrahydro-5H-phenanthren-3-yl]oxy]oxan-2-yl]methyl acetate
Molecular formulaC38H50O16

Experimental data

Retention time24.96
Adduct[M+H]+
Actual mz763.321
Theoretical mz763.317
Error4.35
Ionizaton modePositive
Instrument typeLC-MS/MS-QTOF, spectrum predicted by MS-DIAL v4.9 integrated with MS-FINDER 3.60
Score5.5875

Identifiers and class information

Inchi keyCXTTYCULUTUTIW-FSMZXNFLNA-N
SmilesO=C(OCC1OC(OC=2C(O)=C3C(=CC2C(C)C)C(OC(=O)C)CC4C(C(=O)CCC34COC(=O)C)(C)C)C(OC(=O)C)C(OC(=O)C)C1OC(=O)C)C
SuperclassLipids and lipid-like molecules
ClassPrenol lipids

Plant source

  • Curcuma longa L.

    • Pharmacokinetic properties

    Number of descriptor values(#stars)8
    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)12
    Number of reactive functional groups (#rtvFG)7
    Predicted central nervous system activity (CNS)-2
    Molecular weight (mol_MW)762.803
    Computed dipole moment(dipole)7.579
    Total solvent accessible surface area (SASA)1040.81
    Hydrophobic component of SASA (FOSA)745.13
    Hydrophilic component of SASA (FISA)287.362
    Pie component of the SASA (PISA)8.32
    Weakly polar component of the SASA (WPSA)0
    Total solvent accesible volume (volume)2186.19
    Number of hydrogen bond donors (donorHB)1
    Number of hydrogen bond acceptors (accptHB)17.2
    Free energy of solvation of dipole (dip^2/V)0.0262779
    Index of cohesive interaction in solids (ACxDN^.5/SA)0.0165256
    Globularity descriptor (glob)0.782682
    Predicted polarizability in cubic angstroms (QPpolrz)73.712
    Predicted hexadecane/gas partition coefficient (QPlogPC16)20.451
    Predicted octanol/gas partition coefficient (QPlogPoct)36.483
    Predicted water/gas partition coefficient (QPlogPw)19.995
    Predicted octanol/water partition coefficient (QPlogPo/w)3.636
    Predicted aqueous solubility (QPlogS)-6.231
    Conformation-independent predicted aqueous solubility (CIQPlogS)-8.063
    Predicted IC50 value for blockage of HERG K+ channels (QPlogHERG)-5.088
    Predicted apparent Caco-2 cell permeability in nm/sec (QPPCaco)18.657
    Predicted brain/blood partition coefficient (QPlogBB)-3.287
    Predicted apparent MDCK cell permeability in nm/sec (QPPMDCK)6.689
    Predicted skin permeability, log Kp (QPlogKp)-5.634
    PM3 calculated ionization potential (IP(ev))9.395
    PM3 calculated electron affinity (EA(eV))0.585
    Number of likely metabolic reactions (#metab)4
    Prediction of binding to human serum albumin (QPlogKhsa)0.386
    Predicted qualitative human oral absorption (HumanOralAbsorption)1
    Predicted human oral absorption on 0 to 100% scale (PercentHumanOralAbsorption)45.061
    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)266.841
    Number of nitrogen and oxygen atoms (#NandO)16
    Number of violations of Lipinski’s rule of five (RuleOfFive)2
    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
    O43570CA12Carbonic anhydrase XIIT16987SEA
    Q16790CA9Carbonic anhydrase IXT64567SEA
    P00915CA1Carbonic anhydrase IT13201SEA
    P00918CA2Carbonic anhydrase IIT20401SEA
    Q9ULX7CA14Carbonic anhydrase XIVT31992SEA
    P05121SERPINE1Plasminogen activator inhibitor-1T15556SEA
    Q99417MYCBPMYCBP messenger RNAT37298SEA

    Target associated diseases

    TTD_ID Disease_ID Disease name ICD_11 Uniprot ID Gene names
    T16987DI0046Bacterial infection[ICD-11: 1A00-1C4Z]O43570CA12
    T16987DI0372Seborrhoeic dermatitis[ICD-11: EA81]O43570CA12
    T64567DI0391Solid tumour/cancer[ICD-11: 2A00-2F9Z]Q16790CA9
    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
    T31992DI0046Bacterial infection[ICD-11: 1A00-1C4Z]Q9ULX7CA14
    T31992DI0204Inborn metabolism deficiency[ICD-11: 5C50-5C59]Q9ULX7CA14
    T15556DI0037Asthma[ICD-11: CA23]P05121SERPINE1
    T15556DI0405Thrombosis[ICD-11: DB61-GB90]P05121SERPINE1
    T37298DI0235Liver cancer[ICD-11: 2C12]Q99417MYCBP

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