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Basic Information
Basic Information
Structure Compound Image
ID TCMI00202
Ingredient name (+)-delta-Cadinene
Formula C15H24
PubChem CID 441005
InChIKey FUCYIEXQVQJBKY-ZFWWWQNUSA-N
IUPAC name (1S,8aR)-4,7-dimethyl-1-propan-2-yl-1,2,3,5,6,8a-hexahydronaphthalene
Canonical SMILES CC1=CC2C(CCC(=C2CC1)C)C(C)C
Isomeric SMILES CC1=C[C@H]2[C@@H](CCC(=C2CC1)C)C(C)C
Basic Information
Physicochemical Property
Info
Property Value Property Value Property Value
Molecular Weight (MW) 204.357 Volume 245.61 Density 0.831
nHA 0 nHD 0 nRot 1
nRing 2 MaxRing 10 nHet 0
Eye Irritation 0.203 fChar 0 nRig 11
Flexibility 0.091 Stereo Centers 2 TPSA 0
logS -5.0 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) 204.357 No
Number of Hydrogen Bond Acceptors (NumHAcceptors) 0 Yes
Number of Hydrogen Bond Donors (NumHDonors) 0 Yes
Wildman-Crippen LogP value (MolLogP) 6.0 No
Number of Rotatable Bonds (NumRotatableBonds) 1 Yes
Quantitative estimation of drug-likeness  :  0.542
Basic Information
Toxicity
Info
Property Value Property Value Property Value
hERG Blockers 0.011 H-HT 0.172 DILI 0.741
AMES 0.018 Rat Oral Acute Toxicity 0.062 FDAMDD 0.034
Skin Sensitization 0.037 Carcinogencity 0.229 Eye Corrosion 0.006
Eye Irritation 0.203 Respiratory Toxicity 0.021 Bioconcentration Factors 3.174
IGC50 3.562 LC50FM LC50DM 5.582
NR-AR 0.005 NR-AR-LBD 0.003 NR-AhR 0.01
NR-Aromatase 0.003 NR-ER 0.14 NR-ER-LBD 0.473
NR-PPAR-gamma 0.003 SR-ARE 0.022 SR-ATAD5 0.003
SR-HSE 0.555 SR-MMP 0.262
Basic Information
Related Targets
Basic Information
Related Chinese Medicinal Materials
Basic Information
Related Diseases
Info
ID Disease P_value
TCMD15067 Migraine with Aura 1.0014293626e-02
TCMD17668 Other specified forms of pleural effusion, except tuberculous 1.0134055501e-02
TCMD04298 Chagas' disease without mention of organ involvement 1.0218712011e-03
TCMD21014 Schizophrenia, Catatonic 1.0218712011e-03
TCMD14259 Malignant tumor of colon 1.0319548097e-03
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