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Basic Information
Structure
ID
TCMI00071
Ingredient name
Mokkolactone
Formula
C15H20O2
PubChem CID
167495
InChIKey
UJADCNYXDHHISU-PEDHHIEDSA-N
IUPAC name
(3S,3aS,6aR,9aR,9bS)-3-methyl-6,9-dimethylidene-3a,4,5,6a,7,8,9a,9b-octahydro-3H-azuleno[4,5-b]furan-2-one
Canonical SMILES
CC1C2CCC(=C)C3CCC(=C)C3C2OC1=O
Isomeric SMILES
C[C@H]1[C@@H]2CCC(=C)[C@@H]3CCC(=C)[C@@H]3[C@H]2OC1=O
Physicochemical Property
Property
Value
Property
Value
Property
Value
Molecular Weight (MW)
232.323
Volume
251.998
Density
0.921
nHA
2
nHD
0
nRot
0
nRing
3
MaxRing
13
nHet
2
Eye Irritation
0.568
fChar
0
nRig
18
Flexibility
0
Stereo Centers
5
TPSA
26.3
logS
-4.0
logP
logD
3.0
Drug-likeness
Lipinski rule-of-five:(All of the following data projections are from ADMET)
Term
Value
Judgment
The average molecular weight (MolWt)
232.323
No
Number of Hydrogen Bond Acceptors (NumHAcceptors)
2
Yes
Number of Hydrogen Bond Donors (NumHDonors)
0
Yes
Wildman-Crippen LogP value (MolLogP)
3.0
No
Number of Rotatable Bonds (NumRotatableBonds)
0
Yes
Quantitative estimation of drug-likeness
:
0.474
Toxicity
Property
Value
Property
Value
Property
Value
hERG Blockers
0.046
H-HT
0.747
DILI
0.771
AMES
0.011
Rat Oral Acute Toxicity
0.387
FDAMDD
0.24
Skin Sensitization
0.106
Carcinogencity
0.531
Eye Corrosion
0.254
Eye Irritation
0.568
Respiratory Toxicity
0.972
Bioconcentration Factors
1.943
IGC50
3.777
LC50FM
LC50DM
6.552
NR-AR
0.933
NR-AR-LBD
0.844
NR-AhR
0.006
NR-Aromatase
0.695
NR-ER
0.931
NR-ER-LBD
0.38
NR-PPAR-gamma
0.004
SR-ARE
0.432
SR-ATAD5
0.004
SR-HSE
0.14
SR-MMP
0.016
Related Targets
Related Chinese Medicinal Materials
Related Diseases
ID
Disease
P_value
TCMD17773
ovarian neoplasm
1.3081988293e-02
TCMD17614
Osteopenia
1.5384324635e-02
TCMD14204
Malignant neoplasm of thyroid
1.7792149451e-02
TCMD13230
Leukemogenesis
2.0854823760e-02
TCMD14130
Malignant neoplasm of breast
2.1313767017e-02
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