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Basic Information
Basic Information
Structure Compound Image
ID TCMI02278
Ingredient name (1R,4aS,4bR,7S,10aS)-7-(1,2-dihydroxyethyl)-1,4a,7-trimethyl-1-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-2,4,4b,5,6,9,10,10a-octahydrophenanthren-3-one
Formula C26H42O9
PubChem CID 101353096
InChIKey QYXBVSOUROVSDU-RHNXTARDSA-N
IUPAC name (1R,4aS,4bR,7S,10aS)-7-(1,2-dihydroxyethyl)-1,4a,7-trimethyl-1-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-2,4,4b,5,6,9,10,10a-octahydrophenanthren-3-one
Canonical SMILES CC1(CCC2C(=C1)CCC3C2(CC(=O)CC3(C)COC4C(C(C(C(O4)CO)O)O)O)C)C(CO)O
Isomeric SMILES C[C@@]1(CC[C@@H]2C(=C1)CC[C@H]3[C@]2(CC(=O)C[C@@]3(C)CO[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)C)C(CO)O
Basic Information
Physicochemical Property
Info
Property Value Property Value Property Value
Molecular Weight (MW) 498.6 Volume 497.865 Density 1.001
nHA 9 nHD 6 nRot 6
nRing 4 MaxRing 14 nHet 9
Eye Irritation 0.011 fChar 0 nRig 23
Flexibility 0.261 Stereo Centers 11 TPSA 156.91
logS -2.0 logP logD 0.0
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) 498.6 No
Number of Hydrogen Bond Acceptors (NumHAcceptors) 9 Yes
Number of Hydrogen Bond Donors (NumHDonors) 6 Yes
Wildman-Crippen LogP value (MolLogP) 0.0 No
Number of Rotatable Bonds (NumRotatableBonds) 6 Yes
Quantitative estimation of drug-likeness  :  0.283
Basic Information
Toxicity
Info
Property Value Property Value Property Value
hERG Blockers 0.03 H-HT 0.275 DILI 0.05
AMES 0.22 Rat Oral Acute Toxicity 0.146 FDAMDD 0.546
Skin Sensitization 0.063 Carcinogencity 0.88 Eye Corrosion 0.003
Eye Irritation 0.011 Respiratory Toxicity 0.942 Bioconcentration Factors 0.326
IGC50 1.622 LC50FM LC50DM 3.674
NR-AR 0.759 NR-AR-LBD 0.911 NR-AhR 0.002
NR-Aromatase 0.235 NR-ER 0.326 NR-ER-LBD 0.044
NR-PPAR-gamma 0.012 SR-ARE 0.149 SR-ATAD5 0.169
SR-HSE 0.011 SR-MMP 0.397
Basic Information
Related Targets
Basic Information
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Basic Information
Related Diseases
Info
ID Disease P_value
TCMD22095 spinocerebellar ataxias 1.9775817839e-03
TCMD11449 Ichthyoses 2.3609050176e-03
TCMD02482 Balanitis Xerotica Obliterans 2.4110937756e-09
TCMD22061 SPINOCEREBELLAR ATAXIA 35 2.4110937756e-09
TCMD21163 Secondary malignant neoplasm of bone 2.4113791616e-02
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