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Basic Information
Basic Information
Structure Compound Image
ID TCMI01221
Ingredient name (2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-[(2R)-6-methyl-2-[(2R,3R,5R,8R,9R,10R,12S,13R,14R,17S)-2,3,12-trihydroxy-4,4,8,10,14-pentamethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]hept-5-en-2-yl]oxyoxane-3,4,5-triol
Formula C36H62O9
PubChem CID 102513035
InChIKey VRIIDCOLNSFSHH-RHAAWLSYSA-N
IUPAC name (2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-[(2R)-6-methyl-2-[(2R,3R,5R,8R,9R,10R,12S,13R,14R,17S)-2,3,12-trihydroxy-4,4,8,10,14-pentamethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]hept-5-en-2-yl]oxyoxane-3,4,5-triol
Canonical SMILES CC(=CCCC(C)(C1CCC2(C1C(CC3C2(CCC4C3(CC(C(C4(C)C)O)O)C)C)O)C)OC5C(C(C(C(O5)CO)O)O)O)C
Isomeric SMILES CC(=CCC[C@](C)([C@H]1CC[C@@]2([C@@H]1[C@H](C[C@H]3[C@]2(CC[C@@H]4[C@@]3(C[C@H]([C@@H](C4(C)C)O)O)C)C)O)C)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)C
Basic Information
Physicochemical Property
Info
Property Value Property Value Property Value
Molecular Weight (MW) 638.9 Volume 664.905 Density 0.96
nHA 9 nHD 7 nRot 7
nRing 5 MaxRing 17 nHet 9
Eye Irritation 0.047 fChar 0 nRig 27
Flexibility 0.259 Stereo Centers 16 TPSA 160.07
logS -3.0 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) 638.9 No
Number of Hydrogen Bond Acceptors (NumHAcceptors) 9 Yes
Number of Hydrogen Bond Donors (NumHDonors) 7 Yes
Wildman-Crippen LogP value (MolLogP) 4.0 No
Number of Rotatable Bonds (NumRotatableBonds) 7 Yes
Quantitative estimation of drug-likeness  :  0.208
Basic Information
Toxicity
Info
Property Value Property Value Property Value
hERG Blockers 0.134 H-HT 0.254 DILI 0.014
AMES 0.024 Rat Oral Acute Toxicity 0.089 FDAMDD 0.032
Skin Sensitization 0.786 Carcinogencity 0.003 Eye Corrosion 0.004
Eye Irritation 0.047 Respiratory Toxicity 0.746 Bioconcentration Factors 1.932
IGC50 5.193 LC50FM LC50DM 6.699
NR-AR 0.264 NR-AR-LBD 0.011 NR-AhR 0.003
NR-Aromatase 0.065 NR-ER 0.243 NR-ER-LBD 0.403
NR-PPAR-gamma 0.009 SR-ARE 0.06 SR-ATAD5 0.058
SR-HSE 0.023 SR-MMP 0.832
Basic Information
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