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Basic Information
Basic Information
Structure Compound Image
ID TCMI00067
Ingredient name (+)-1(10)-Aristolene
Formula C15H24
PubChem CID 42608147
InChIKey MBIPADCEHSKJDQ-CDALTGITSA-N
IUPAC name (7R,7aR,7bS)-1,1,7,7a-tetramethyl-2,3,5,6,7,7b-hexahydro-1aH-cyclopropa[a]naphthalene
Canonical SMILES CC1CCC=C2C1(C3C(C3(C)C)CC2)C
Isomeric SMILES C[C@@H]1CCC=C2[C@]1([C@H]3C(C3(C)C)CC2)C
Basic Information
Physicochemical Property
Info
Property Value Property Value Property Value
Molecular Weight (MW) 204.35 Volume 239.69 Density 0.852
nHA 0 nHD 0 nRot 0
nRing 3 MaxRing 11 nHet 0
Eye Irritation 0.812 fChar 0 nRig 13
Flexibility 0 Stereo Centers 4 TPSA 0
logS -6.0 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) 204.35 No
Number of Hydrogen Bond Acceptors (NumHAcceptors) 0 Yes
Number of Hydrogen Bond Donors (NumHDonors) 0 Yes
Wildman-Crippen LogP value (MolLogP) 5.0 No
Number of Rotatable Bonds (NumRotatableBonds) 0 Yes
Quantitative estimation of drug-likeness  :  0.513
Basic Information
Toxicity
Info
Property Value Property Value Property Value
hERG Blockers 0.006 H-HT 0.16 DILI 0.036
AMES 0.004 Rat Oral Acute Toxicity 0.115 FDAMDD 0.887
Skin Sensitization 0.456 Carcinogencity 0.102 Eye Corrosion 0.68
Eye Irritation 0.812 Respiratory Toxicity 0.943 Bioconcentration Factors 3.138
IGC50 4.479 LC50FM LC50DM 6.35
NR-AR 0.031 NR-AR-LBD 0.004 NR-AhR 0.002
NR-Aromatase 0.415 NR-ER 0.084 NR-ER-LBD 0.326
NR-PPAR-gamma 0.005 SR-ARE 0.055 SR-ATAD5 0.009
SR-HSE 0.038 SR-MMP 0.535
Basic Information
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