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Name |
(+)-m-Mentha-1(6),8-diene
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Molecular Formula | C10H16 | |
IUPAC Name* |
(5R)-1-methyl-5-prop-1-en-2-ylcyclohexene
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SMILES |
CC1=CCC[C@H](C1)C(=C)C
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InChI |
InChI=1S/C10H16/c1-8(2)10-6-4-5-9(3)7-10/h5,10H,1,4,6-7H2,2-3H3/t10-/m1/s1
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InChIKey |
JWQKMEKSFPNAIB-SNVBAGLBSA-N
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Synonyms |
Sylvestrene; (+)-m-Mentha-1(6),8-diene; 1461-27-4; D-sylvestrene; (+)-Sylvestrene; Sylvestrene, (+)-; m-Mentha-1,8-diene, (+)-; 5-Isopropenyl-1-methyl-1-cyclohexene, (R)-; ZINC86034086; (R)-1-methyl-5-(1-methylethenyl)cyclohexene; (r)-1-methyl-5-(1-methylethenyl) cyclohexene; Q67880102
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CAS | 1461-27-4 | |
PubChem CID | 12304570 | |
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 | |
---|---|---|---|---|---|---|---|---|---|---|---|---|
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: | 136.23 | ALogp: | 3.4 |
HBD: | 0 | HBA: | 0 |
Rotatable Bonds: | 1 | Lipinski's rule of five: | Accepted |
Polar Surface Area: | 0.0 | Aromatic Rings: | 1 |
Heavy Atoms: | 10 | QED Weighted: | 0.477 |
Caco-2 Permeability: | -4.431 | MDCK Permeability: | 0.00001910 |
Pgp-inhibitor: | 0.079 | Pgp-substrate: | 0.001 |
Human Intestinal Absorption (HIA): | 0.003 | 20% Bioavailability (F20%): | 0.867 |
30% Bioavailability (F30%): | 0.524 |
Blood-Brain-Barrier Penetration (BBB): | 0.913 | Plasma Protein Binding (PPB): | 90.28% |
Volume Distribution (VD): | 3.617 | Fu: | 8.36% |
CYP1A2-inhibitor: | 0.702 | CYP1A2-substrate: | 0.465 |
CYP2C19-inhibitor: | 0.288 | CYP2C19-substrate: | 0.76 |
CYP2C9-inhibitor: | 0.063 | CYP2C9-substrate: | 0.712 |
CYP2D6-inhibitor: | 0.029 | CYP2D6-substrate: | 0.799 |
CYP3A4-inhibitor: | 0.059 | CYP3A4-substrate: | 0.226 |
Clearance (CL): | 8.409 | Half-life (T1/2): | 0.309 |
hERG Blockers: | 0.016 | Human Hepatotoxicity (H-HT): | 0.544 |
Drug-inuced Liver Injury (DILI): | 0.109 | AMES Toxicity: | 0.018 |
Rat Oral Acute Toxicity: | 0.018 | Maximum Recommended Daily Dose: | 0.641 |
Skin Sensitization: | 0.906 | Carcinogencity: | 0.875 |
Eye Corrosion: | 0.958 | Eye Irritation: | 0.991 |
Respiratory Toxicity: | 0.104 |
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NPs ID | NPs 2D Structure | Similarity Score | TTD ID | Drug 2D Structure | Similarity Score | ||
ENC000555 | ![]() |
0.543 | D0O1UZ | ![]() |
0.200 | ||
ENC001066 | ![]() |
0.543 | D0H1QY | ![]() |
0.191 | ||
ENC000567 | ![]() |
0.436 | D0A2AJ | ![]() |
0.185 | ||
ENC000194 | ![]() |
0.436 | D0B4RU | ![]() |
0.167 | ||
ENC000369 | ![]() |
0.390 | D0WO8W | ![]() |
0.167 | ||
ENC002073 | ![]() |
0.388 | D03KEK | ![]() |
0.156 | ||
ENC001924 | ![]() |
0.388 | D09RHQ | ![]() |
0.153 | ||
ENC000332 | ![]() |
0.388 | D0R7WU | ![]() |
0.151 | ||
ENC001832 | ![]() |
0.388 | D07GRH | ![]() |
0.150 | ||
ENC001836 | ![]() |
0.388 | D06XWB | ![]() |
0.149 |