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Basic Information
Basic Information
Structure Compound Image
ID TCMI06425
Ingredient name (1R,2R,4aS,6aR,6aS,6bR,10S,12aR,14bS)-1,10-dihydroxy-1,2,6a,6b,9,9,12a-heptamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid
Formula C30H48O4
PubChem CID 12300033
InChIKey ZZTYPLSBNNGEIS-LBZDZBPWSA-N
IUPAC name (1R,2R,4aS,6aR,6aS,6bR,10S,12aR,14bS)-1,10-dihydroxy-1,2,6a,6b,9,9,12a-heptamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid
Canonical SMILES CC1CCC2(CCC3(C(=CCC4C3(CCC5C4(CCC(C5(C)C)O)C)C)C2C1(C)O)C)C(=O)O
Isomeric SMILES C[C@@H]1CC[C@@]2(CC[C@@]3(C(=CC[C@H]4[C@]3(CCC5[C@@]4(CC[C@@H](C5(C)C)O)C)C)[C@@H]2[C@]1(C)O)C)C(=O)O
Basic Information
Physicochemical Property
Info
Property Value Property Value Property Value
Molecular Weight (MW) 472.71 Volume 514.542 Density 0.918
nHA 4 nHD 3 nRot 1
nRing 5 MaxRing 22 nHet 4
Eye Irritation 0.351 fChar 0 nRig 27
Flexibility 0.037 Stereo Centers 10 TPSA 77.76
logS -4.0 logP logD 5.0
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) 472.71 No
Number of Hydrogen Bond Acceptors (NumHAcceptors) 4 Yes
Number of Hydrogen Bond Donors (NumHDonors) 3 Yes
Wildman-Crippen LogP value (MolLogP) 5.0 No
Number of Rotatable Bonds (NumRotatableBonds) 1 Yes
Quantitative estimation of drug-likeness  :  0.397
Basic Information
Toxicity
Info
Property Value Property Value Property Value
hERG Blockers 0.005 H-HT 0.206 DILI 0.012
AMES 0.003 Rat Oral Acute Toxicity 0.79 FDAMDD 0.962
Skin Sensitization 0.344 Carcinogencity 0.076 Eye Corrosion 0.569
Eye Irritation 0.351 Respiratory Toxicity 0.985 Bioconcentration Factors 0.955
IGC50 5.114 LC50FM LC50DM 6.357
NR-AR 0.777 NR-AR-LBD 0.821 NR-AhR 0.006
NR-Aromatase 0.877 NR-ER 0.653 NR-ER-LBD 0.036
NR-PPAR-gamma 0.732 SR-ARE 0.49 SR-ATAD5 0.815
SR-HSE 0.384 SR-MMP 0.945
Basic Information
Related Targets
Basic Information
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Basic Information
Related Diseases
Info
ID Disease P_value
TCMD06397 Dengue Fever 1.0472849706e-02
TCMD22607 Sudden infant death syndrome 2.1349244449e-03
TCMD05131 Coenzyme Q10 Deficiency Disease 2.1900748966e-05
TCMD05208 Colon Carcinoma 2.2766226322e-02
TCMD05893 Coronary heart disease 2.5175926018e-02
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