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Basic Information
Basic Information
Structure Compound Image
ID TCMI26874
Ingredient name kaurenoic acid
Formula C20H30O2
PubChem CID 73062
InChIKey NIKHGUQULKYIGE-OTCXFQBHSA-N
IUPAC name (1S,4S,5R,9S,10R,13R)-5,9-dimethyl-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylic acid
Canonical SMILES CC12CCCC(C1CCC34C2CCC(C3)C(=C)C4)(C)C(=O)O
Isomeric SMILES C[C@@]12CCC[C@@]([C@H]1CC[C@]34[C@H]2CC[C@H](C3)C(=C)C4)(C)C(=O)O
Basic Information
Physicochemical Property
Info
Property Value Property Value Property Value
Molecular Weight (MW) 302.5 Volume 341.348 Density 0.932
nHA 3 nHD 1 nRot 1
nRing 4 MaxRing 15 nHet 3
Eye Irritation 0.152 fChar 0 nRig 21
Flexibility 0.048 Stereo Centers 6 TPSA 54.37
logS -3.0 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) 302.5 No
Number of Hydrogen Bond Acceptors (NumHAcceptors) 3 Yes
Number of Hydrogen Bond Donors (NumHDonors) 1 Yes
Wildman-Crippen LogP value (MolLogP) 4.0 No
Number of Rotatable Bonds (NumRotatableBonds) 1 Yes
Quantitative estimation of drug-likeness  :  0.784
Basic Information
Toxicity
Info
Property Value Property Value Property Value
hERG Blockers 0.006 H-HT 0.451 DILI 0.12
AMES 0.01 Rat Oral Acute Toxicity 0.125 FDAMDD 0.614
Skin Sensitization 0.042 Carcinogencity 0.445 Eye Corrosion 0.071
Eye Irritation 0.152 Respiratory Toxicity 0.968 Bioconcentration Factors 0.263
IGC50 3.068 LC50FM LC50DM 3.724
NR-AR 0.567 NR-AR-LBD 0.032 NR-AhR 0.003
NR-Aromatase 0.016 NR-ER 0.423 NR-ER-LBD 0.694
NR-PPAR-gamma 0.211 SR-ARE 0.068 SR-ATAD5 0.012
SR-HSE 0.132 SR-MMP 0.871
Basic Information
Related Targets
Basic Information
Related Chinese Medicinal Materials
Basic Information
Related Diseases
Info
ID Disease P_value
TCMD08665 Fatigue Syndrome, Chronic 1.0032580169e-02
TCMD12007 Infiltrating Cervical Carcinoma 1.0032580169e-02
TCMD20948 Sarcoma, Myeloid 1.0032580169e-02
TCMD23573 turcot syndrome 1.0032580169e-02
TCMD00692 Adenoma of large intestine 1.0096047394e-02
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