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Basic Information
Basic Information
Structure Compound Image
ID TCMI36179
Ingredient name (3S,8R,9R,10R,13R,14S,17R)-17-[(E,2R,5S)-5-ethyl-6-methylhept-3-en-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol
Formula C29H48O
PubChem CID 11870462
InChIKey HCXVJBMSMIARIN-NKMAIEQZSA-N
IUPAC name (3S,8R,9R,10R,13R,14S,17R)-17-[(E,2R,5S)-5-ethyl-6-methylhept-3-en-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol
Canonical SMILES CCC(C=CC(C)C1CCC2C1(CCC3C2CC=C4C3(CCC(C4)O)C)C)C(C)C
Isomeric SMILES CC[C@H](/C=C/[C@@H](C)[C@H]1CC[C@@H]2[C@@]1(CC[C@@H]3[C@@H]2CC=C4[C@@]3(CC[C@@H](C4)O)C)C)C(C)C
Basic Information
Physicochemical Property
Info
Property Value Property Value Property Value
Molecular Weight (MW) 412.7 Volume 479.432 Density 0.86
nHA 1 nHD 1 nRot 5
nRing 4 MaxRing 17 nHet 1
Eye Irritation 0.116 fChar 0 nRig 21
Flexibility 0.238 Stereo Centers 9 TPSA 20.23
logS -7.0 logP logD 6.0
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) 412.7 No
Number of Hydrogen Bond Acceptors (NumHAcceptors) 1 Yes
Number of Hydrogen Bond Donors (NumHDonors) 1 Yes
Wildman-Crippen LogP value (MolLogP) 8.0 No
Number of Rotatable Bonds (NumRotatableBonds) 5 Yes
Quantitative estimation of drug-likeness  :  0.457
Basic Information
Toxicity
Info
Property Value Property Value Property Value
hERG Blockers 0.057 H-HT 0.152 DILI 0.186
AMES 0.006 Rat Oral Acute Toxicity 0.332 FDAMDD 0.97
Skin Sensitization 0.653 Carcinogencity 0.027 Eye Corrosion 0.023
Eye Irritation 0.116 Respiratory Toxicity 0.196 Bioconcentration Factors 3.201
IGC50 5.187 LC50FM LC50DM 6.574
NR-AR 0.004 NR-AR-LBD 0.02 NR-AhR 0.001
NR-Aromatase 0.201 NR-ER 0.267 NR-ER-LBD 0.265
NR-PPAR-gamma 0.02 SR-ARE 0.382 SR-ATAD5 0.011
SR-HSE 0.087 SR-MMP 0.853
Basic Information
Related Targets
Basic Information
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Basic Information
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Info
ID Disease P_value
TCMD21752 Smooth Muscle Tumor 1.0048914250e-04
TCMD10795 Hurthle Cell Tumor 1.0098529877e-03
TCMD14883 Metastatic Prostate Carcinoma 1.0304141911e-04
TCMD09490 Giant Cell Fibroblastoma 1.0308383938e-06
TCMD02864 Biliary Tract Cancer 1.0342789757e-03
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