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Basic Information
Basic Information
Structure Compound Image
ID TCMI35352
Ingredient name (2R,3S,4R,5R,6S)-2-[[(3R,5S,9S,10S,12S,17R)-17-[(2R)-1-[(2R,3R,4S,5S,6R)-6-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-6-methylhept-5-en-2-yl]-12-hydroxy-4,4,8,10,14-pentamethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol
Formula C47H80O17
PubChem CID 122130345
InChIKey RMHYFFDYVDOCSP-PAYZTPRKSA-N
IUPAC name (2R,3S,4R,5R,6S)-2-[[(3R,5S,9S,10S,12S,17R)-17-[(2R)-1-[(2R,3R,4S,5S,6R)-6-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-6-methylhept-5-en-2-yl]-12-hydroxy-4,4,8,10,14-pentamethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol
Canonical SMILES CC(=CCCC(COC1C(C(C(C(O1)COC2C(C(C(O2)CO)O)O)O)O)O)C3CCC4(C3C(CC5C4(CCC6C5(CCC(C6(C)C)OC7C(C(C(C(O7)CO)O)O)O)C)C)O)C)C
Isomeric SMILES CC(=CCC[C@@H](CO[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO[C@H]2[C@@H]([C@H]([C@@H](O2)CO)O)O)O)O)O)[C@H]3CCC4(C3[C@H](C[C@@H]5C4(CC[C@H]6[C@]5(CC[C@H](C6(C)C)O[C@H]7[C@H]([C@@H]([C@H]([C@@H](O7)CO)O)O)O)C)C)O)C)C
Basic Information
Physicochemical Property
Info
Property Value Property Value Property Value
Molecular Weight (MW) 917.1 Volume 908.37 Density 1.009
nHA 17 nHD 11 nRot 14
nRing 7 MaxRing 17 nHet 17
Eye Irritation 0.008 fChar 0 nRig 38
Flexibility 0.368 Stereo Centers 24 TPSA 277.91
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) 917.1 No
Number of Hydrogen Bond Acceptors (NumHAcceptors) 17 Yes
Number of Hydrogen Bond Donors (NumHDonors) 11 Yes
Wildman-Crippen LogP value (MolLogP) 3.0 No
Number of Rotatable Bonds (NumRotatableBonds) 14 Yes
Quantitative estimation of drug-likeness  :  0.083
Basic Information
Toxicity
Info
Property Value Property Value Property Value
hERG Blockers 0.319 H-HT 0.139 DILI 0.008
AMES 0.084 Rat Oral Acute Toxicity 0.188 FDAMDD 0.082
Skin Sensitization 0.95 Carcinogencity 0.032 Eye Corrosion 0.003
Eye Irritation 0.008 Respiratory Toxicity 0.979 Bioconcentration Factors 1.664
IGC50 4.741 LC50FM LC50DM 6.503
NR-AR 0.761 NR-AR-LBD 0.227 NR-AhR 0
NR-Aromatase 0.486 NR-ER 0.625 NR-ER-LBD 0.656
NR-PPAR-gamma 0.027 SR-ARE 0.373 SR-ATAD5 0.78
SR-HSE 0.019 SR-MMP 0.666
Basic Information
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