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Basic Information
Basic Information
Structure Compound Image
ID TCMI01250
Ingredient name (3S,5S,8R,9S,10S,13R,14R,17S)-17-[(2S,5S)-2,5-dihydroxy-6-methyl-1-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhept-6-en-2-yl]-3-[(2S,3R,4S,5S)-5-hydroxy-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-4-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-4,4,8,14-tetramethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-10-carbaldehyde
Formula C52H86O22
PubChem CID 21579923
InChIKey PPUWTMMPCPRUMR-XNXQXMOISA-N
IUPAC name (3S,5S,8R,9S,10S,13R,14R,17S)-17-[(2S,5S)-2,5-dihydroxy-6-methyl-1-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhept-6-en-2-yl]-3-[(2S,3R,4S,5S)-5-hydroxy-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-4-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-4,4,8,14-tetramethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-10-carbaldehyde
Canonical SMILES CC1C(C(C(C(O1)OC2C(C(COC2OC3CCC4(C5CCC6C(CCC6(C5(CCC4C3(C)C)C)C)C(CCC(C(=C)C)O)(COC7C(C(C(C(O7)CO)O)O)O)O)C=O)O)OC8C(C(C(CO8)O)O)O)O)O)O
Isomeric SMILES C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2[C@H]([C@H](CO[C@H]2O[C@H]3CC[C@@]4([C@H]5CC[C@@H]6[C@H](CC[C@]6([C@@]5(CC[C@H]4C3(C)C)C)C)[C@@](CC[C@@H](C(=C)C)O)(CO[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O)O)C=O)O)O[C@H]8[C@@H]([C@H]([C@@H](CO8)O)O)O)O)O)O
Basic Information
Physicochemical Property
Info
Property Value Property Value Property Value
Molecular Weight (MW) 1062.56 Volume 1027.608 Density 1.034
nHA 22 nHD 13 nRot 16
nRing 8 MaxRing 17 nHet 22
Eye Irritation 0.007 fChar 0 nRig 46
Flexibility 0.348 Stereo Centers 28 TPSA 353.9
logS -3.0 logP logD 1.0
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) 1062.56 No
Number of Hydrogen Bond Acceptors (NumHAcceptors) 22 Yes
Number of Hydrogen Bond Donors (NumHDonors) 13 Yes
Wildman-Crippen LogP value (MolLogP) 1.0 No
Number of Rotatable Bonds (NumRotatableBonds) 16 Yes
Quantitative estimation of drug-likeness  :  0.046
Basic Information
Toxicity
Info
Property Value Property Value Property Value
hERG Blockers 0.319 H-HT 0.179 DILI 0.011
AMES 0.085 Rat Oral Acute Toxicity 0.284 FDAMDD 0.081
Skin Sensitization 0.956 Carcinogencity 0.03 Eye Corrosion 0.003
Eye Irritation 0.007 Respiratory Toxicity 0.984 Bioconcentration Factors 1.022
IGC50 4.102 LC50FM LC50DM 6.684
NR-AR 0.872 NR-AR-LBD 0.986 NR-AhR 0
NR-Aromatase 0.781 NR-ER 0.827 NR-ER-LBD 0.42
NR-PPAR-gamma 0.172 SR-ARE 0.148 SR-ATAD5 0.824
SR-HSE 0.003 SR-MMP 0.619
Basic Information
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