NPs Basic Information
|
Name |
Bipolamide B
|
| Molecular Formula | C12H19NO | |
| IUPAC Name* |
(2E,4E,6E)-6,8-dimethyldeca-2,4,6-trienamide
|
|
| SMILES |
CCC(C)/C=C(\C)/C=C/C=C/C(=O)N
|
|
| InChI |
InChI=1S/C12H19NO/c1-4-10(2)9-11(3)7-5-6-8-12(13)14/h5-10H,4H2,1-3H3,(H2,13,14)/b7-5+,8-6+,11-9+
|
|
| InChIKey |
SVYJJKONBNGLHF-NDNIUKBNSA-N
|
|
| Synonyms |
Bipolamide B
|
|
| CAS | NA | |
| PubChem CID | 76285554 | |
| 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: | 193.28 | ALogp: | 3.2 |
| HBD: | 1 | HBA: | 1 |
| Rotatable Bonds: | 5 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 43.1 | Aromatic Rings: | 0 |
| Heavy Atoms: | 14 | QED Weighted: | 0.528 |
——————————————————————————————————————————
NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.44 | MDCK Permeability: | 0.00004970 |
| Pgp-inhibitor: | 0 | Pgp-substrate: | 0 |
| Human Intestinal Absorption (HIA): | 0.005 | 20% Bioavailability (F20%): | 0.003 |
| 30% Bioavailability (F30%): | 0.001 |
——————————————————————————————————————————
ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.979 | Plasma Protein Binding (PPB): | 83.42% |
| Volume Distribution (VD): | 0.643 | Fu: | 19.57% |
——————————————————————————————————————————
ADMET: Metabolism
| CYP1A2-inhibitor: | 0.489 | CYP1A2-substrate: | 0.938 |
| CYP2C19-inhibitor: | 0.255 | CYP2C19-substrate: | 0.537 |
| CYP2C9-inhibitor: | 0.098 | CYP2C9-substrate: | 0.978 |
| CYP2D6-inhibitor: | 0.67 | CYP2D6-substrate: | 0.92 |
| CYP3A4-inhibitor: | 0.145 | CYP3A4-substrate: | 0.204 |
——————————————————————————————————————————
ADMET: Excretion
| Clearance (CL): | 7.148 | Half-life (T1/2): | 0.277 |
——————————————————————————————————————————
ADMET: Toxicity
| hERG Blockers: | 0.022 | Human Hepatotoxicity (H-HT): | 0.122 |
| Drug-inuced Liver Injury (DILI): | 0.196 | AMES Toxicity: | 0.048 |
| Rat Oral Acute Toxicity: | 0.02 | Maximum Recommended Daily Dose: | 0.377 |
| Skin Sensitization: | 0.443 | Carcinogencity: | 0.565 |
| Eye Corrosion: | 0.565 | Eye Irritation: | 0.984 |
| Respiratory Toxicity: | 0.719 |
——————————————————————————————————————————
*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 | ||
| ENC003253 |  |
0.492 | D0ZK8H |  |
0.267 | ||
| ENC006055 |  |
0.403 | D00DKK |  |
0.231 | ||
| ENC002251 |  |
0.383 | D0G3PI |  |
0.231 | ||
| ENC006056 |  |
0.361 | D02DGU |  |
0.231 | ||
| ENC005835 |  |
0.321 | D0B1IP |  |
0.230 | ||
| ENC002816 |  |
0.319 | D0S7WX |  |
0.221 | ||
| ENC004938 |  |
0.310 | D02KBD |  |
0.219 | ||
| ENC001463 |  |
0.306 | D05QDC |  |
0.217 | ||
| ENC003997 |  |
0.301 | D07ZTO |  |
0.208 | ||
| ENC001731 |  |
0.293 | D0A7MY |  |
0.189 | ||