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Basic Information
Basic Information
Structure Compound Image
ID TCMI01946
Ingredient name (3R,8S,9R,10R,13R,14S,17R)-3-hydroxy-4,4,9,13,14-pentamethyl-17-[(E,2R)-6-methyl-7-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxyhept-5-en-2-yl]-1,2,3,7,8,10,12,15,16,17-decahydrocyclopenta[a]phenanthren-11-one
Formula C42H68O13
PubChem CID 6324887
InChIKey FHOKVOIILRHONR-IBMPVEPTSA-N
IUPAC name (3R,8S,9R,10R,13R,14S,17R)-3-hydroxy-4,4,9,13,14-pentamethyl-17-[(E,2R)-6-methyl-7-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxyhept-5-en-2-yl]-1,2,3,7,8,10,12,15,16,17-decahydrocyclopenta[a]phenanthren-11-one
Canonical SMILES CC(CCC=C(C)COC1C(C(C(C(O1)COC2C(C(C(C(O2)CO)O)O)O)O)O)O)C3CCC4(C3(CC(=O)C5(C4CC=C6C5CCC(C6(C)C)O)C)C)C
Isomeric SMILES C[C@H](CC/C=C(\C)/CO[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)O)O)O)[C@H]3CC[C@@]4([C@@]3(CC(=O)[C@@]5([C@H]4CC=C6[C@H]5CC[C@H](C6(C)C)O)C)C)C
Basic Information
Physicochemical Property
Info
Property Value Property Value Property Value
Molecular Weight (MW) 781 Volume 790.013 Density 0.988
nHA 13 nHD 8 nRot 11
nRing 6 MaxRing 17 nHet 13
Eye Irritation 0.01 fChar 0 nRig 34
Flexibility 0.324 Stereo Centers 18 TPSA 215.83
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) 781 No
Number of Hydrogen Bond Acceptors (NumHAcceptors) 13 Yes
Number of Hydrogen Bond Donors (NumHDonors) 8 Yes
Wildman-Crippen LogP value (MolLogP) 3.0 No
Number of Rotatable Bonds (NumRotatableBonds) 11 Yes
Quantitative estimation of drug-likeness  :  0.141
Basic Information
Toxicity
Info
Property Value Property Value Property Value
hERG Blockers 0.05 H-HT 0.156 DILI 0.023
AMES 0.078 Rat Oral Acute Toxicity 0.07 FDAMDD 0.951
Skin Sensitization 0.85 Carcinogencity 0.03 Eye Corrosion 0.003
Eye Irritation 0.01 Respiratory Toxicity 0.905 Bioconcentration Factors 1.154
IGC50 4.809 LC50FM LC50DM 6.183
NR-AR 0.711 NR-AR-LBD 0.312 NR-AhR 0.006
NR-Aromatase 0.759 NR-ER 0.515 NR-ER-LBD 0.399
NR-PPAR-gamma 0.034 SR-ARE 0.562 SR-ATAD5 0.597
SR-HSE 0.02 SR-MMP 0.818
Basic Information
Related Targets
Basic Information
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Basic Information
Related Diseases
Info
ID Disease P_value
TCMD05264 Colorectal Carcinoma 1.0031489674e-04
TCMD00943 Adult type dermatomyositis 1.0050956196e-04
TCMD23193 Thyrotroph adenoma 1.0053177479e-04
TCMD15492 Mucocutaneous Lymph Node Syndrome 1.0063340542e-03
TCMD12569 Joint Tuberculosis 1.0069478770e-05
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