NPs Basic Information
|
Name |
Bipolenin A
|
| Molecular Formula | C15H26O3 | |
| IUPAC Name* |
1-[(1R,4R,5R,8S)-7-(hydroxymethyl)-1-methyl-4-propan-2-yl-8-bicyclo[3.2.1]oct-6-enyl]ethane-1,2-diol
|
|
| SMILES |
CC(C)[C@H]1CC[C@@]2([C@H]([C@H]1C=C2CO)C(CO)O)C
|
|
| InChI |
InChI=1S/C15H26O3/c1-9(2)11-4-5-15(3)10(7-16)6-12(11)14(15)13(18)8-17/h6,9,11-14,16-18H,4-5,7-8H2,1-3H3/t11-,12+,13?,14-,15+/m1/s1
|
|
| InChIKey |
RXPKQHKDOKEKEV-WQGXVZNYSA-N
|
|
| Synonyms |
Bipolenin A
|
|
| CAS | NA | |
| PubChem CID | 139585193 | |
| 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: | 254.36 | ALogp: | 1.6 |
| HBD: | 3 | HBA: | 3 |
| Rotatable Bonds: | 4 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 60.7 | Aromatic Rings: | 2 |
| Heavy Atoms: | 18 | QED Weighted: | 0.674 |
——————————————————————————————————————————
NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.582 | MDCK Permeability: | 0.00003000 |
| Pgp-inhibitor: | 0 | Pgp-substrate: | 0.004 |
| Human Intestinal Absorption (HIA): | 0.01 | 20% Bioavailability (F20%): | 0.04 |
| 30% Bioavailability (F30%): | 0.005 |
——————————————————————————————————————————
ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.798 | Plasma Protein Binding (PPB): | 77.25% |
| Volume Distribution (VD): | 0.732 | Fu: | 16.91% |
——————————————————————————————————————————
ADMET: Metabolism
| CYP1A2-inhibitor: | 0.05 | CYP1A2-substrate: | 0.273 |
| CYP2C19-inhibitor: | 0.012 | CYP2C19-substrate: | 0.841 |
| CYP2C9-inhibitor: | 0.011 | CYP2C9-substrate: | 0.13 |
| CYP2D6-inhibitor: | 0.002 | CYP2D6-substrate: | 0.095 |
| CYP3A4-inhibitor: | 0.061 | CYP3A4-substrate: | 0.409 |
——————————————————————————————————————————
ADMET: Excretion
| Clearance (CL): | 4.845 | Half-life (T1/2): | 0.782 |
——————————————————————————————————————————
ADMET: Toxicity
| hERG Blockers: | 0.022 | Human Hepatotoxicity (H-HT): | 0.207 |
| Drug-inuced Liver Injury (DILI): | 0.444 | AMES Toxicity: | 0.05 |
| Rat Oral Acute Toxicity: | 0.136 | Maximum Recommended Daily Dose: | 0.014 |
| Skin Sensitization: | 0.115 | Carcinogencity: | 0.043 |
| Eye Corrosion: | 0.006 | Eye Irritation: | 0.364 |
| Respiratory Toxicity: | 0.177 |
——————————————————————————————————————————
*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 | ||
| ENC003488 |  |
0.431 | D04CSZ |  |
0.262 | ||
| ENC005930 |  |
0.388 | D08SVH |  |
0.215 | ||
| ENC005929 |  |
0.388 | D0Y7LD |  |
0.213 | ||
| ENC002017 |  |
0.379 | D02ZGI |  |
0.204 | ||
| ENC002278 |  |
0.377 | D0S0AS |  |
0.198 | ||
| ENC003266 |  |
0.373 | D06PTA |  |
0.198 | ||
| ENC004915 |  |
0.373 | D0KR5B |  |
0.190 | ||
| ENC001779 |  |
0.368 | D0K5WS |  |
0.189 | ||
| ENC005928 |  |
0.368 | D08PIQ |  |
0.186 | ||
| ENC000976 |  |
0.351 | D0P4MT |  |
0.184 | ||