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Name |
Cyclohexene, 4-ethenyl-4-methyl-3-(1-methylethenyl)-1-(1-methylethyl)-, (3R-trans)-
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Molecular Formula | C15H24 | |
IUPAC Name* |
4-ethenyl-4-methyl-1-propan-2-yl-3-prop-1-en-2-ylcyclohexene
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SMILES |
CC(C)C1=CC(C(CC1)(C)C=C)C(=C)C
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InChI |
InChI=1S/C15H24/c1-7-15(6)9-8-13(11(2)3)10-14(15)12(4)5/h7,10-11,14H,1,4,8-9H2,2-3,5-6H3
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InChIKey |
MXDMETWAEGIFOE-UHFFFAOYSA-N
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Synonyms |
Cyclohexene, 4-ethenyl-4-methyl-3-(1-methylethenyl)-1-(1-methylethyl)-, (3R-trans)-; 4-ethenyl-4-methyl-1-propan-2-yl-3-prop-1-en-2-ylcyclohexene; p-Menth-3-ene, 2-isopropenyl-1-vinyl-, (1S,2R)-(-)-; 20307-84-0; .delta.-EIemene; DTXSID00864301; 2-isopropenyl-1-vinyl-p-menth-3-ene; FT-0778145; 3-Isopropenyl-1-isopropyl-4-methyl-4-vinyl-1-cyclohexene-, (3R,4R)-; 3-Isopropenyl-1-isopropyl-4-methyl-4-vinyl-1-cyclohexene-, (3R-trans)-; (3R-trans)-4-ethenyl-4-methyl-3-(1-methylethenyl)-1-(1-methylethyl)cyclohexene; Cyclohexene, 4-ethenyl-4-methyl-3-(1-methylethenyl)-1-(1-methylethyl)-, (3R,4R)-
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CAS | 20307-84-0 | |
PubChem CID | 89316 | |
ChEMBL ID | NA |
Chemical Classification: |
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Endophyte ID | Endophyte Name | Family | Genus | Taxonomy ID | GenBank ID | Closest GenBank ID | Reference | |
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Endophyte ID | Endophyte Name | Family | Genus | Taxonomy ID | GenBank ID | Closest GenBank ID | Reference |
Bioactivity Name | Target ID | Target Name | Target Type | Target Organism | Target Organism ID | Potency of Bioactivity | Activity Type | Value | Unit | Endophyte ID | Endophyte Name | |
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Bioactivity Name | Target ID | Target Name | Target Type | Target Organism | Target Organism ID | Potency of Bioactivity | Activity Type | Value | Unit | Endophyte ID | Endophyte Name |
Molecular Weight: | 204.35 | ALogp: | 5.3 |
HBD: | 0 | HBA: | 0 |
Rotatable Bonds: | 3 | Lipinski's rule of five: | Accepted |
Polar Surface Area: | 0.0 | Aromatic Rings: | 1 |
Heavy Atoms: | 15 | QED Weighted: | 0.556 |
Caco-2 Permeability: | -4.484 | MDCK Permeability: | 0.00001890 |
Pgp-inhibitor: | 0.794 | Pgp-substrate: | 0 |
Human Intestinal Absorption (HIA): | 0.003 | 20% Bioavailability (F20%): | 0.931 |
30% Bioavailability (F30%): | 0.6 |
Blood-Brain-Barrier Penetration (BBB): | 0.109 | Plasma Protein Binding (PPB): | 93.85% |
Volume Distribution (VD): | 3.48 | Fu: | 3.91% |
CYP1A2-inhibitor: | 0.453 | CYP1A2-substrate: | 0.701 |
CYP2C19-inhibitor: | 0.386 | CYP2C19-substrate: | 0.939 |
CYP2C9-inhibitor: | 0.309 | CYP2C9-substrate: | 0.674 |
CYP2D6-inhibitor: | 0.409 | CYP2D6-substrate: | 0.856 |
CYP3A4-inhibitor: | 0.812 | CYP3A4-substrate: | 0.452 |
Clearance (CL): | 2.766 | Half-life (T1/2): | 0.063 |
hERG Blockers: | 0.005 | Human Hepatotoxicity (H-HT): | 0.037 |
Drug-inuced Liver Injury (DILI): | 0.104 | AMES Toxicity: | 0.011 |
Rat Oral Acute Toxicity: | 0.05 | Maximum Recommended Daily Dose: | 0.178 |
Skin Sensitization: | 0.021 | Carcinogencity: | 0.429 |
Eye Corrosion: | 0.006 | Eye Irritation: | 0.381 |
Respiratory Toxicity: | 0.439 |
Similar NPs | Similar Drugs | ||||||
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NPs ID | NPs 2D Structure | Similarity Score | TTD ID | Drug 2D Structure | Similarity Score | ||
ENC002226 | ![]() |
1.000 | D01CKY | ![]() |
0.200 | ||
ENC001895 | ![]() |
0.345 | D0W6DG | ![]() |
0.183 | ||
ENC001925 | ![]() |
0.345 | D04GJN | ![]() |
0.176 | ||
ENC003551 | ![]() |
0.313 | D0O1UZ | ![]() |
0.172 | ||
ENC002272 | ![]() |
0.313 | D0H1QY | ![]() |
0.172 | ||
ENC002988 | ![]() |
0.300 | D0H6VY | ![]() |
0.172 | ||
ENC001279 | ![]() |
0.274 | D0S7WX | ![]() |
0.171 | ||
ENC001815 | ![]() |
0.270 | D0K5WS | ![]() |
0.170 | ||
ENC003255 | ![]() |
0.270 | D08KVZ | ![]() |
0.169 | ||
ENC002990 | ![]() |
0.270 | D00DKK | ![]() |
0.167 |