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Basic Information
Basic Information
Structure Compound Image
ID TCMI00319
Ingredient name phytocassane B
Formula C20H30O4
PubChem CID 10427023
InChIKey XFRCVLKGZMPUFQ-ILKOOZTQSA-N
IUPAC name (1R,4aS,4bS,5S,6R,7R,8aS,10aS)-2-ethenyl-5,6,7-trihydroxy-1,4b,8,8-tetramethyl-4a,5,6,7,8a,9,10,10a-octahydro-1H-phenanthren-4-one
Canonical SMILES CC1C2CCC3C(C(C(C(C3(C2C(=O)C=C1C=C)C)O)O)O)(C)C
Isomeric SMILES C[C@@H]1[C@@H]2CC[C@@H]3[C@@]([C@H]2C(=O)C=C1C=C)([C@@H]([C@@H]([C@@H](C3(C)C)O)O)O)C
Basic Information
Physicochemical Property
Info
Property Value Property Value Property Value
Molecular Weight (MW) 334.4 Volume 356.058 Density 0.939
nHA 4 nHD 3 nRot 1
nRing 3 MaxRing 14 nHet 4
Eye Irritation 0.132 fChar 0 nRig 18
Flexibility 0.056 Stereo Centers 8 TPSA 77.76
logS -4.0 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) 334.4 No
Number of Hydrogen Bond Acceptors (NumHAcceptors) 4 Yes
Number of Hydrogen Bond Donors (NumHDonors) 3 Yes
Wildman-Crippen LogP value (MolLogP) 3.0 No
Number of Rotatable Bonds (NumRotatableBonds) 1 Yes
Quantitative estimation of drug-likeness  :  0.686
Basic Information
Toxicity
Info
Property Value Property Value Property Value
hERG Blockers 0.021 H-HT 0.355 DILI 0.167
AMES 0.03 Rat Oral Acute Toxicity 0.936 FDAMDD 0.78
Skin Sensitization 0.737 Carcinogencity 0.546 Eye Corrosion 0.479
Eye Irritation 0.132 Respiratory Toxicity 0.979 Bioconcentration Factors 1.247
IGC50 4.753 LC50FM LC50DM 7.516
NR-AR 0.89 NR-AR-LBD 0.789 NR-AhR 0.003
NR-Aromatase 0.466 NR-ER 0.285 NR-ER-LBD 0.044
NR-PPAR-gamma 0.004 SR-ARE 0.536 SR-ATAD5 0.026
SR-HSE 0.05 SR-MMP 0.367
Basic Information
Related Targets
Basic Information
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