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Basic Information
Basic Information
Structure Compound Image
ID TCMI32014
Ingredient name (3R,4R,4aR,5R,6aR,6aS,6bR,9S,10S,12aR,14bR)-4a,9-bis(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-3,4,5,10-tetrol
Formula C30H50O6
PubChem CID 131636595
InChIKey VKJLHZZPVLQJKG-JWCXVLEDSA-N
IUPAC name (3R,4R,4aR,5R,6aR,6aS,6bR,9S,10S,12aR,14bR)-4a,9-bis(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-3,4,5,10-tetrol
Canonical SMILES C1=CC(=C(C(=C1)O)O)O
Isomeric SMILES C[C@]12CC[C@@H]([C@](C1CC[C@@]3([C@@H]2CC=C4[C@]3(C[C@H]([C@@]5([C@@H]4CC([C@H]([C@@H]5O)O)(C)C)CO)O)C)C)(C)CO)O
Basic Information
Physicochemical Property
Info
Property Value Property Value Property Value
Molecular Weight (MW) 506.36 Volume 534.759 Density 0.947
nHA 6 nHD 6 nRot 2
nRing 5 MaxRing 22 nHet 6
Eye Irritation 0.018 fChar 0 nRig 26
Flexibility 0.077 Stereo Centers 12 TPSA 121.38
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) 506.36 No
Number of Hydrogen Bond Acceptors (NumHAcceptors) 6 Yes
Number of Hydrogen Bond Donors (NumHDonors) 6 Yes
Wildman-Crippen LogP value (MolLogP) 3.0 No
Number of Rotatable Bonds (NumRotatableBonds) 2 Yes
Quantitative estimation of drug-likeness  :  0.32
Basic Information
Toxicity
Info
Property Value Property Value Property Value
hERG Blockers 0.246 H-HT 0.179 DILI 0.019
AMES 0.023 Rat Oral Acute Toxicity 0.953 FDAMDD 0.994
Skin Sensitization 0.821 Carcinogencity 0.564 Eye Corrosion 0.003
Eye Irritation 0.018 Respiratory Toxicity 0.98 Bioconcentration Factors 0.679
IGC50 3.907 LC50FM LC50DM 6.968
NR-AR 0.996 NR-AR-LBD 0.99 NR-AhR 0.002
NR-Aromatase 0.856 NR-ER 0.419 NR-ER-LBD 0.019
NR-PPAR-gamma 0.01 SR-ARE 0.63 SR-ATAD5 0.781
SR-HSE 0.027 SR-MMP 0.958
Basic Information
Related Targets
Basic Information
Related Chinese Medicinal Materials
Basic Information
Related Diseases
Info
ID Disease P_value
TCMD08107 Erythrokeratodermia Variabilis 3 1.0011301068e-03
TCMD10025 Hearing Loss, Bilateral 1.0023218455e-02
TCMD21577 Sinus Thrombosis, Intracranial 1.0023218455e-02
TCMD02459 Bacterial Infections 1.0039801350e-03
TCMD07232 Dyslipidemias 1.0047617780e-02
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