NPs Basic Information
|
Name |
Carvyl propionate, cis-
|
| Molecular Formula | C13H20O2 | |
| IUPAC Name* |
[(1S,5S)-2-methyl-5-prop-1-en-2-ylcyclohex-2-en-1-yl] propanoate
|
|
| SMILES |
CCC(=O)O[C@H]1C[C@H](CC=C1C)C(=C)C
|
|
| InChI |
InChI=1S/C13H20O2/c1-5-13(14)15-12-8-11(9(2)3)7-6-10(12)4/h6,11-12H,2,5,7-8H2,1,3-4H3/t11-,12-/m0/s1
|
|
| InChIKey |
DFVXNZOMAOGTBL-RYUDHWBXSA-N
|
|
| Synonyms |
Carvyl propionate, cis-; cis-Carvyl propionate; ZINC56528; 5-Isopropenyl-2-methyl-2-cyclohexen-1-yl propionate, cis
|
|
| CAS | NA | |
| PubChem CID | 688051 | |
| ChEMBL ID | NA |
*Note: the IUPAC Name was collected from PubChem.
Chemical Classification: |
|
|
|---|
——————————————————————————————————————————
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: | 208.3 | ALogp: | 3.1 |
| HBD: | 0 | HBA: | 2 |
| Rotatable Bonds: | 4 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 26.3 | Aromatic Rings: | 1 |
| Heavy Atoms: | 15 | QED Weighted: | 0.517 |
——————————————————————————————————————————
NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.483 | MDCK Permeability: | 0.00003830 |
| Pgp-inhibitor: | 0.001 | Pgp-substrate: | 0.018 |
| Human Intestinal Absorption (HIA): | 0.008 | 20% Bioavailability (F20%): | 0.348 |
| 30% Bioavailability (F30%): | 0.054 |
——————————————————————————————————————————
ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.899 | Plasma Protein Binding (PPB): | 61.75% |
| Volume Distribution (VD): | 1.589 | Fu: | 34.29% |
——————————————————————————————————————————
ADMET: Metabolism
| CYP1A2-inhibitor: | 0.439 | CYP1A2-substrate: | 0.117 |
| CYP2C19-inhibitor: | 0.168 | CYP2C19-substrate: | 0.643 |
| CYP2C9-inhibitor: | 0.039 | CYP2C9-substrate: | 0.333 |
| CYP2D6-inhibitor: | 0.008 | CYP2D6-substrate: | 0.448 |
| CYP3A4-inhibitor: | 0.182 | CYP3A4-substrate: | 0.27 |
——————————————————————————————————————————
ADMET: Excretion
| Clearance (CL): | 15.526 | Half-life (T1/2): | 0.292 |
——————————————————————————————————————————
ADMET: Toxicity
| hERG Blockers: | 0.049 | Human Hepatotoxicity (H-HT): | 0.725 |
| Drug-inuced Liver Injury (DILI): | 0.534 | AMES Toxicity: | 0.03 |
| Rat Oral Acute Toxicity: | 0.096 | Maximum Recommended Daily Dose: | 0.929 |
| Skin Sensitization: | 0.714 | Carcinogencity: | 0.725 |
| Eye Corrosion: | 0.966 | Eye Irritation: | 0.881 |
| Respiratory Toxicity: | 0.953 |
——————————————————————————————————————————
*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 | ||
| ENC002276 |  |
0.389 | D02IOH |  |
0.224 | ||
| ENC000194 |  |
0.380 | D09NNA |  |
0.204 | ||
| ENC001903 |  |
0.375 | D0ZK8H |  |
0.200 | ||
| ENC001066 |  |
0.367 | D0O1UZ |  |
0.198 | ||
| ENC000555 |  |
0.367 | D0O5NK |  |
0.193 | ||
| ENC001836 |  |
0.328 | D08TEJ |  |
0.188 | ||
| ENC002073 |  |
0.328 | D02DKD |  |
0.188 | ||
| ENC000332 |  |
0.328 | D05VQI |  |
0.188 | ||
| ENC003150 |  |
0.324 | D00XPC |  |
0.185 | ||
| ENC000369 |  |
0.321 | D07CNL |  |
0.185 | ||