NPs Basic Information
|
Name |
Bipolamide A
|
| Molecular Formula | C18H29NO4 | |
| IUPAC Name* |
(2E,4E,6E)-N-[(2R,3S)-1,3-dihydroxy-3-methyl-4-oxopentan-2-yl]-6,8-dimethyldeca-2,4,6-trienamide
|
|
| SMILES |
CCC(C)/C=C(\C)/C=C/C=C/C(=O)N[C@H](CO)[C@@](C)(C(=O)C)O
|
|
| InChI |
InChI=1S/C18H29NO4/c1-6-13(2)11-14(3)9-7-8-10-17(22)19-16(12-20)18(5,23)15(4)21/h7-11,13,16,20,23H,6,12H2,1-5H3,(H,19,22)/b9-7+,10-8+,14-11+/t13?,16-,18-/m1/s1
|
|
| InChIKey |
FFRMROQLCVKCCL-PUWZGUPBSA-N
|
|
| Synonyms |
Bipolamide A
|
|
| CAS | NA | |
| PubChem CID | 102339701 | |
| ChEMBL ID | NA |
*Note: the IUPAC Name was collected from PubChem.
Chemical Classification: |
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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: | 323.4 | ALogp: | 2.3 |
| HBD: | 3 | HBA: | 4 |
| Rotatable Bonds: | 9 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 86.6 | Aromatic Rings: | 0 |
| Heavy Atoms: | 23 | QED Weighted: | 0.449 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.33 | MDCK Permeability: | 0.00000993 |
| Pgp-inhibitor: | 0.001 | Pgp-substrate: | 0.643 |
| Human Intestinal Absorption (HIA): | 0.008 | 20% Bioavailability (F20%): | 0.002 |
| 30% Bioavailability (F30%): | 0.003 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.618 | Plasma Protein Binding (PPB): | 72.78% |
| Volume Distribution (VD): | 0.33 | Fu: | 25.86% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.046 | CYP1A2-substrate: | 0.513 |
| CYP2C19-inhibitor: | 0.072 | CYP2C19-substrate: | 0.601 |
| CYP2C9-inhibitor: | 0.058 | CYP2C9-substrate: | 0.974 |
| CYP2D6-inhibitor: | 0.024 | CYP2D6-substrate: | 0.621 |
| CYP3A4-inhibitor: | 0.164 | CYP3A4-substrate: | 0.184 |
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ADMET: Excretion
| Clearance (CL): | 5.426 | Half-life (T1/2): | 0.638 |
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ADMET: Toxicity
| hERG Blockers: | 0.01 | Human Hepatotoxicity (H-HT): | 0.247 |
| Drug-inuced Liver Injury (DILI): | 0.327 | AMES Toxicity: | 0.017 |
| Rat Oral Acute Toxicity: | 0.036 | Maximum Recommended Daily Dose: | 0.083 |
| Skin Sensitization: | 0.279 | Carcinogencity: | 0.242 |
| Eye Corrosion: | 0.013 | Eye Irritation: | 0.204 |
| Respiratory Toxicity: | 0.025 |
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*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 | ||
| ENC003005 |  |
0.492 | D02DGU |  |
0.240 | ||
| ENC006055 |  |
0.351 | D0G3PI |  |
0.240 | ||
| ENC006056 |  |
0.344 | D00DKK |  |
0.240 | ||
| ENC002816 |  |
0.324 | D0S7WX |  |
0.232 | ||
| ENC003711 |  |
0.315 | D05QDC |  |
0.228 | ||
| ENC002712 |  |
0.312 | D0B1IP |  |
0.226 | ||
| ENC004938 |  |
0.303 | D05PLH |  |
0.216 | ||
| ENC003222 |  |
0.301 | D0P2IW |  |
0.212 | ||
| ENC005589 |  |
0.296 | D07SJT |  |
0.210 | ||
| ENC002178 |  |
0.294 | D0FG6M |  |
0.208 | ||