NPs Basic Information
|
Name |
5-Isopropyl-2-methylbicyclo [3.1.0] hex2-ene
|
| Molecular Formula | C18H32O4 | |
| IUPAC Name* |
10,11-dihydroxyoctadeca-8,12-dienoicacid
|
|
| SMILES |
CCCCCC=CC(O)C(O)C=CCCCCCCC(=O)O
|
|
| InChI |
InChI=1S/C18H32O4/c1-2-3-4-7-10-13-16(19)17(20)14-11-8-5-6-9-12-15-18(21)22/h10-11,13-14,16-17,19-20H,2-9,12,15H2,1H3,(H,21,22)/b13-10-,14-11+
|
|
| InChIKey |
GJGSSMGEAZMVTN-FXYWYECCSA-N
|
|
| Synonyms |
NA
|
|
| CAS | NA | |
| PubChem CID | NA | |
| ChEMBL ID | NA |
*Note: the IUPAC Name was calculated by STOUT. Reference: PMID:33906675.
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: | 312.45 | ALogp: | 3.8 |
| HBD: | 3 | HBA: | 3 |
| Rotatable Bonds: | 14 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 77.8 | Aromatic Rings: | 0 |
| Heavy Atoms: | 22 | QED Weighted: | 0.326 |
——————————————————————————————————————————
NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -5.083 | MDCK Permeability: | 0.00001620 |
| Pgp-inhibitor: | 0 | Pgp-substrate: | 0.002 |
| Human Intestinal Absorption (HIA): | 0.641 | 20% Bioavailability (F20%): | 0.011 |
| 30% Bioavailability (F30%): | 0.853 |
——————————————————————————————————————————
ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.868 | Plasma Protein Binding (PPB): | 97.70% |
| Volume Distribution (VD): | 0.589 | Fu: | 2.23% |
——————————————————————————————————————————
ADMET: Metabolism
| CYP1A2-inhibitor: | 0.059 | CYP1A2-substrate: | 0.181 |
| CYP2C19-inhibitor: | 0.017 | CYP2C19-substrate: | 0.089 |
| CYP2C9-inhibitor: | 0.052 | CYP2C9-substrate: | 0.991 |
| CYP2D6-inhibitor: | 0.006 | CYP2D6-substrate: | 0.103 |
| CYP3A4-inhibitor: | 0.022 | CYP3A4-substrate: | 0.019 |
——————————————————————————————————————————
ADMET: Excretion
| Clearance (CL): | 2.158 | Half-life (T1/2): | 0.819 |
——————————————————————————————————————————
ADMET: Toxicity
| hERG Blockers: | 0.004 | Human Hepatotoxicity (H-HT): | 0.016 |
| Drug-inuced Liver Injury (DILI): | 0.022 | AMES Toxicity: | 0.015 |
| Rat Oral Acute Toxicity: | 0.134 | Maximum Recommended Daily Dose: | 0.011 |
| Skin Sensitization: | 0.47 | Carcinogencity: | 0.037 |
| Eye Corrosion: | 0.003 | Eye Irritation: | 0.062 |
| Respiratory Toxicity: | 0.115 |
——————————————————————————————————————————
*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 | ||
| ENC004757 |  |
1.000 | D0O1TC |  |
0.570 | ||
| ENC004804 |  |
1.000 | D0UE9X |  |
0.532 | ||
| ENC006034 |  |
0.777 | D0O1PH |  |
0.530 | ||
| ENC003121 |  |
0.777 | D0I4DQ |  |
0.444 | ||
| ENC004735 |  |
0.657 | D0Z5BC |  |
0.426 | ||
| ENC001092 |  |
0.640 | D09SRR |  |
0.417 | ||
| ENC005707 |  |
0.640 | D06FEA |  |
0.413 | ||
| ENC004738 |  |
0.640 | D0OR6A |  |
0.406 | ||
| ENC002327 |  |
0.615 | D0XN8C |  |
0.395 | ||
| ENC002206 |  |
0.594 | D04RGA |  |
0.364 | ||