NPs Basic Information
|
Name |
11(13)-dien-12-oic acid
|
| Molecular Formula | C15H22O3 | |
| IUPAC Name* |
2-(6-hydroxy-8,8a-dimethyl-2,3,4,6,7,8-hexahydro-1H-naphthalen-2-yl)prop-2-enoicacid
|
|
| SMILES |
C=C(C(=O)O)C1CCC2=CC(O)CC(C)C2(C)C1
|
|
| InChI |
InChI=1S/C15H22O3/c1-9-6-13(16)7-12-5-4-11(8-15(9,12)3)10(2)14(17)18/h7,9,11,13,16H,2,4-6,8H2,1,3H3,(H,17,18)/t9-,11-,13+,15+/m0/s1
|
|
| InChIKey |
AXHPRYABDPDLCZ-SQWGHXPGSA-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: | 250.34 | ALogp: | 2.8 |
| HBD: | 2 | HBA: | 2 |
| Rotatable Bonds: | 2 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 57.5 | Aromatic Rings: | 2 |
| Heavy Atoms: | 18 | QED Weighted: | 0.582 |
——————————————————————————————————————————
NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.796 | MDCK Permeability: | 0.00000990 |
| Pgp-inhibitor: | 0 | Pgp-substrate: | 0.001 |
| Human Intestinal Absorption (HIA): | 0.155 | 20% Bioavailability (F20%): | 0.388 |
| 30% Bioavailability (F30%): | 0.079 |
——————————————————————————————————————————
ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.543 | Plasma Protein Binding (PPB): | 79.44% |
| Volume Distribution (VD): | 0.314 | Fu: | 18.69% |
——————————————————————————————————————————
ADMET: Metabolism
| CYP1A2-inhibitor: | 0.043 | CYP1A2-substrate: | 0.594 |
| CYP2C19-inhibitor: | 0.017 | CYP2C19-substrate: | 0.673 |
| CYP2C9-inhibitor: | 0.038 | CYP2C9-substrate: | 0.527 |
| CYP2D6-inhibitor: | 0.007 | CYP2D6-substrate: | 0.315 |
| CYP3A4-inhibitor: | 0.016 | CYP3A4-substrate: | 0.197 |
——————————————————————————————————————————
ADMET: Excretion
| Clearance (CL): | 4.601 | Half-life (T1/2): | 0.563 |
——————————————————————————————————————————
ADMET: Toxicity
| hERG Blockers: | 0.006 | Human Hepatotoxicity (H-HT): | 0.123 |
| Drug-inuced Liver Injury (DILI): | 0.404 | AMES Toxicity: | 0.014 |
| Rat Oral Acute Toxicity: | 0.595 | Maximum Recommended Daily Dose: | 0.39 |
| Skin Sensitization: | 0.068 | Carcinogencity: | 0.906 |
| Eye Corrosion: | 0.003 | Eye Irritation: | 0.082 |
| Respiratory Toxicity: | 0.952 |
——————————————————————————————————————————
*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 | ||
| ENC005064 |  |
0.627 | D03HYX |  |
0.281 | ||
| ENC005062 |  |
0.446 | D0CW1P |  |
0.281 | ||
| ENC001832 |  |
0.435 | D07DVK |  |
0.281 | ||
| ENC001924 |  |
0.435 | D0FL5V |  |
0.281 | ||
| ENC005061 |  |
0.403 | D0IT2G |  |
0.281 | ||
| ENC004701 |  |
0.391 | D0CZ1Q |  |
0.274 | ||
| ENC001829 |  |
0.391 | D0D2TN |  |
0.274 | ||
| ENC001437 |  |
0.391 | D0KR5B |  |
0.266 | ||
| ENC001526 |  |
0.368 | D04SFH |  |
0.261 | ||
| ENC004699 |  |
0.365 | D0I5DS |  |
0.260 | ||