NPs Basic Information
|
Name |
trans-1(7),8-p-Menthadien-2-ol
|
| Molecular Formula | C10H16O | |
| IUPAC Name* |
(1S,5R)-2-methylidene-5-prop-1-en-2-ylcyclohexan-1-ol
|
|
| SMILES |
CC(=C)[C@@H]1CCC(=C)[C@H](C1)O
|
|
| InChI |
InChI=1S/C10H16O/c1-7(2)9-5-4-8(3)10(11)6-9/h9-11H,1,3-6H2,2H3/t9-,10+/m1/s1
|
|
| InChIKey |
PNVTXOFNJFHXOK-ZJUUUORDSA-N
|
|
| Synonyms |
trans-1(7),8-p-Menthadien-2-ol; trans-p-mentha-1(7),8-dien-2-ol; 21391-84-4; SCHEMBL11876146; DTXSID00423831; ZINC14588411; 1-Methylene-4alpha-(1-methylethenyl)cyclohexan-2beta-ol
|
|
| CAS | 2102-62-7 | |
| PubChem CID | 6428442 | |
| ChEMBL ID | NA |
*Note: the IUPAC Name was collected from PubChem.
Chemical Classification: |
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NPs Species Source
| Endophyte ID | Endophyte Name | Family | Genus | Taxonomy ID | GenBank ID | Closest GenBank ID | Reference | |
|---|---|---|---|---|---|---|---|---|
| Endophyte ID | Endophyte Name | Family | Genus | Taxonomy ID | GenBank ID | Closest GenBank ID | Reference |
NPs Biological Activity
| 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 |
NPs Physi-Chem Properties
| Molecular Weight: | 152.23 | ALogp: | 2.3 |
| HBD: | 1 | HBA: | 1 |
| Rotatable Bonds: | 1 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 20.2 | Aromatic Rings: | 1 |
| Heavy Atoms: | 11 | QED Weighted: | 0.573 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.492 | MDCK Permeability: | 0.00001490 |
| Pgp-inhibitor: | 0.006 | Pgp-substrate: | 0.044 |
| Human Intestinal Absorption (HIA): | 0.004 | 20% Bioavailability (F20%): | 0.918 |
| 30% Bioavailability (F30%): | 0.108 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.953 | Plasma Protein Binding (PPB): | 49.73% |
| Volume Distribution (VD): | 1.218 | Fu: | 58.85% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.125 | CYP1A2-substrate: | 0.272 |
| CYP2C19-inhibitor: | 0.026 | CYP2C19-substrate: | 0.588 |
| CYP2C9-inhibitor: | 0.014 | CYP2C9-substrate: | 0.329 |
| CYP2D6-inhibitor: | 0.007 | CYP2D6-substrate: | 0.806 |
| CYP3A4-inhibitor: | 0.01 | CYP3A4-substrate: | 0.261 |
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ADMET: Excretion
| Clearance (CL): | 8.948 | Half-life (T1/2): | 0.591 |
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ADMET: Toxicity
| hERG Blockers: | 0.039 | Human Hepatotoxicity (H-HT): | 0.479 |
| Drug-inuced Liver Injury (DILI): | 0.077 | AMES Toxicity: | 0.09 |
| Rat Oral Acute Toxicity: | 0.696 | Maximum Recommended Daily Dose: | 0.975 |
| Skin Sensitization: | 0.162 | Carcinogencity: | 0.921 |
| Eye Corrosion: | 0.779 | Eye Irritation: | 0.978 |
| Respiratory Toxicity: | 0.934 |
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*Note: the ADMET properties was calculated by ADMETlab 2.0. Reference: PMID: 33893803.
Similar Compounds*
Compounds similar to EMNPD with top10 similarity:
| Similar NPs | Similar Drugs | ||||||
|---|---|---|---|---|---|---|---|
| NPs ID | NPs 2D Structure | Similarity Score | TTD ID | Drug 2D Structure | Similarity Score | ||
| ENC001295 |  |
0.489 | D04CSZ |  |
0.208 | ||
| ENC000411 |  |
0.450 | D04VIS |  |
0.198 | ||
| ENC001079 |  |
0.429 | D0Z8SF |  |
0.191 | ||
| ENC000369 |  |
0.405 | D05HXX |  |
0.180 | ||
| ENC000555 |  |
0.400 | D0O1UZ |  |
0.179 | ||
| ENC001066 |  |
0.400 | D04SFH |  |
0.169 | ||
| ENC000808 |  |
0.373 | D0R7WU |  |
0.167 | ||
| ENC001888 |  |
0.349 | D06CGB |  |
0.160 | ||
| ENC000567 |  |
0.349 | D0T7ZQ |  |
0.160 | ||
| ENC001925 |  |
0.333 | D0DZ3X |  |
0.159 | ||