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Basic Information
Basic Information
Structure Compound Image
ID TCMI04998
Ingredient name [(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (4aS,6aS,6bR,10S,12aR)-10-hydroxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate
Formula C36H58O8
PubChem CID 10416408
InChIKey KMKFOIBUKYMVRJ-SKEABOEQSA-N
IUPAC name [(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (4aS,6aS,6bR,10S,12aR)-10-hydroxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate
Canonical SMILES CC1(CCC2(CCC3(C(=CCC4C3(CCC5C4(CCC(C5(C)C)O)C)C)C2C1)C)C(=O)OC6C(C(C(C(O6)CO)O)O)O)C
Isomeric SMILES C[C@]12CC[C@@H](C(C1CC[C@@]3(C2CC=C4[C@]3(CC[C@@]5(C4CC(CC5)(C)C)C(=O)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)C)C)(C)C)O
Basic Information
Physicochemical Property
Info
Property Value Property Value Property Value
Molecular Weight (MW) 618.8 Volume 644.922 Density 0.959
nHA 8 nHD 5 nRot 4
nRing 6 MaxRing 22 nHet 8
Eye Irritation 0.01 fChar 0 nRig 33
Flexibility 0.121 Stereo Centers 13 TPSA 136.68
logS -4.0 logP logD 4.0
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) 618.8 No
Number of Hydrogen Bond Acceptors (NumHAcceptors) 8 Yes
Number of Hydrogen Bond Donors (NumHDonors) 5 Yes
Wildman-Crippen LogP value (MolLogP) 4.0 No
Number of Rotatable Bonds (NumRotatableBonds) 4 Yes
Quantitative estimation of drug-likeness  :  0.231
Basic Information
Toxicity
Info
Property Value Property Value Property Value
hERG Blockers 0.022 H-HT 0.269 DILI 0.01
AMES 0.039 Rat Oral Acute Toxicity 0.228 FDAMDD 0.914
Skin Sensitization 0.041 Carcinogencity 0.064 Eye Corrosion 0.003
Eye Irritation 0.01 Respiratory Toxicity 0.94 Bioconcentration Factors 1.771
IGC50 4.975 LC50FM LC50DM 6.767
NR-AR 0.391 NR-AR-LBD 0.769 NR-AhR 0.001
NR-Aromatase 0.803 NR-ER 0.394 NR-ER-LBD 0.169
NR-PPAR-gamma 0.861 SR-ARE 0.422 SR-ATAD5 0.31
SR-HSE 0.076 SR-MMP 0.959
Basic Information
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