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Basic Information
Structure
ID
TCMI26873
Ingredient name
kaurene
Formula
C20H32
PubChem CID
10901750
InChIKey
ONVABDHFQKWOSV-GCLMUHHRSA-N
IUPAC name
(1R,4S,9S,10S,13S)-5,5,9-trimethyl-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecane
Canonical SMILES
CC1(CCCC2(C1CCC34C2CCC(C3)C(=C)C4)C)C
Isomeric SMILES
C[C@]12CCCC([C@@H]1CC[C@@]34[C@@H]2CC[C@@H](C3)C(=C)C4)(C)C
Physicochemical Property
Property
Value
Property
Value
Property
Value
Molecular Weight (MW)
272.476
Volume
317.614
Density
0.857
nHA
0
nHD
0
nRot
0
nRing
4
MaxRing
15
nHet
0
Eye Irritation
0.917
fChar
0
nRig
20
Flexibility
0
Stereo Centers
5
TPSA
0
logS
-7.0
logP
logD
5.0
Drug-likeness
Lipinski rule-of-five:(All of the following data projections are from ADMET)
Term
Value
Judgment
The average molecular weight (MolWt)
272.476
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)
0
Yes
Quantitative estimation of drug-likeness
:
0.476
Toxicity
Property
Value
Property
Value
Property
Value
hERG Blockers
0.026
H-HT
0.305
DILI
0.036
AMES
0.003
Rat Oral Acute Toxicity
0.029
FDAMDD
0.881
Skin Sensitization
0.231
Carcinogencity
0.02
Eye Corrosion
0.822
Eye Irritation
0.917
Respiratory Toxicity
0.567
Bioconcentration Factors
3.36
IGC50
5.149
LC50FM
LC50DM
6.245
NR-AR
0.071
NR-AR-LBD
0.006
NR-AhR
0.101
NR-Aromatase
0.176
NR-ER
0.127
NR-ER-LBD
0.012
NR-PPAR-gamma
0.017
SR-ARE
0.076
SR-ATAD5
0.011
SR-HSE
0.088
SR-MMP
0.451
Related Targets
Related Chinese Medicinal Materials
Related Diseases
ID
Disease
P_value
TCMD05136
COENZYME Q10 DEFICIENCY, PRIMARY, 5
1.3862342491e-06
TCMD21025
Schnyder Corneal Dystrophy
1.4404978902e-03
TCMD16307
Nephritis, Tubulointerstitial
1.5572970843e-04
TCMD05634
Congenital Hemidysplasia with Ichthyosiform Erythroderma and Limb Defects
1.5974963810e-03
TCMD06316
Deficiency of mevalonate kinase
1.5974963810e-03
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