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Basic Information
Basic Information
Structure Compound Image
ID TCMI05653
Ingredient name 12-O-Tigloylphorbol-13-(2-methylbutyrate)
Formula C30H42O8
PubChem CID 6451046
InChIKey AKFIXMYXISUTAF-XGISRZLOSA-N
IUPAC name [(1S,6R,13S,14R,15R)-1,6-dihydroxy-8-(hydroxymethyl)-4,12,12,15-tetramethyl-14-[(Z)-2-methylbut-2-enoyl]oxy-5-oxo-13-tetracyclo[8.5.0.02,6.011,13]pentadeca-3,8-dienyl] 2-methylbutanoate
Canonical SMILES CCC(C)C(=O)OC12C(C1(C)C)C3C=C(CC4(C(C3(C(C2OC(=O)C(=CC)C)C)O)C=C(C4=O)C)O)CO
Isomeric SMILES CCC(C)C(=O)O[C@@]12[C@@H]([C@H]([C@]3(C(C1C2(C)C)C=C(C[C@]4(C3C=C(C4=O)C)O)CO)O)C)OC(=O)/C(=C\C)/C
Basic Information
Physicochemical Property
Info
Property Value Property Value Property Value
Molecular Weight (MW) 530.6 Volume 547.713 Density 0.968
nHA 8 nHD 3 nRot 8
nRing 4 MaxRing 15 nHet 8
Eye Irritation 0.007 fChar 0 nRig 22
Flexibility 0.364 Stereo Centers 9 TPSA 130.36
logS -5.0 logP logD 3.0
Basic Information
Drug-likeness
Info
Lipinski rule-of-five:(All of the following data projections are from ADMET)
Term Value Judgment
The average molecular weight (MolWt) 530.6 No
Number of Hydrogen Bond Acceptors (NumHAcceptors) 8 Yes
Number of Hydrogen Bond Donors (NumHDonors) 3 Yes
Wildman-Crippen LogP value (MolLogP) 4.0 No
Number of Rotatable Bonds (NumRotatableBonds) 8 Yes
Quantitative estimation of drug-likeness  :  0.271
Basic Information
Toxicity
Info
Property Value Property Value Property Value
hERG Blockers 0.384 H-HT 0.978 DILI 0.704
AMES 0.108 Rat Oral Acute Toxicity 0.605 FDAMDD 0.695
Skin Sensitization 0.21 Carcinogencity 0.04 Eye Corrosion 0.003
Eye Irritation 0.007 Respiratory Toxicity 0.962 Bioconcentration Factors 0.732
IGC50 3.73 LC50FM LC50DM 6.965
NR-AR 0.018 NR-AR-LBD 0.021 NR-AhR 0.068
NR-Aromatase 0.875 NR-ER 0.088 NR-ER-LBD 0.198
NR-PPAR-gamma 0.276 SR-ARE 0.584 SR-ATAD5 0.33
SR-HSE 0.594 SR-MMP 0.937
Basic Information
Related Targets
Basic Information
Related Chinese Medicinal Materials
Basic Information
Related Diseases
Info
ID Disease P_value
TCMD12701 Kashin-Beck Disease 1.0006801056e-04
TCMD05204 Colon Adenocarcinoma 1.0009762485e-08
TCMD19229 Postinfarction 1.0009762485e-08
TCMD04161 Cerebral Ischemia 1.0010967089e-23
TCMD13978 Malaria 1.0025061036e-20
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