NPs Basic Information
|
Name |
bipolatoxin E
|
| Molecular Formula | C25H36O4 | |
| IUPAC Name* |
4,15-dihydroxy-3,15-dimethyl-6-(6-methylhept-5-en-2-yl)-12-oxatetracyclo[8.5.1.03,7.013,16]hexadeca-5,9-dien-11-one
|
|
| SMILES |
CC(C)=CCCC(C)C1=CC(O)C2(C)CC3C4C(=CCC12)C(=O)OC4CC3(C)O
|
|
| InChI |
InChI=1S/C25H36O4/c1-14(2)7-6-8-15(3)17-11-21(26)24(4)12-19-22-16(9-10-18(17)24)23(27)29-20(22)13-25(19,5)28/h7,9,11,15,18-22,26,28H,6,8,10,12-13H2,1-5H3/b16-9+/t15-,18-,19-,20-,21+,22+,24+,25+/m0/s1
|
|
| InChIKey |
JMTSAMAYIJSSAV-PTWQLIIKSA-N
|
|
| Synonyms |
NA
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|
| CAS | NA | |
| PubChem CID | NA | |
| ChEMBL ID | NA |
*Note: the IUPAC Name was calculated by STOUT. Reference: PMID:33906675.
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: | 400.56 | ALogp: | 4.3 |
| HBD: | 2 | HBA: | 4 |
| Rotatable Bonds: | 4 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 66.8 | Aromatic Rings: | 4 |
| Heavy Atoms: | 29 | QED Weighted: | 0.522 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.663 | MDCK Permeability: | 0.00001570 |
| Pgp-inhibitor: | 0.988 | Pgp-substrate: | 0.088 |
| Human Intestinal Absorption (HIA): | 0.904 | 20% Bioavailability (F20%): | 0.243 |
| 30% Bioavailability (F30%): | 0.909 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.72 | Plasma Protein Binding (PPB): | 96.44% |
| Volume Distribution (VD): | 2.131 | Fu: | 3.78% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.034 | CYP1A2-substrate: | 0.138 |
| CYP2C19-inhibitor: | 0.093 | CYP2C19-substrate: | 0.829 |
| CYP2C9-inhibitor: | 0.16 | CYP2C9-substrate: | 0.671 |
| CYP2D6-inhibitor: | 0.043 | CYP2D6-substrate: | 0.206 |
| CYP3A4-inhibitor: | 0.687 | CYP3A4-substrate: | 0.453 |
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ADMET: Excretion
| Clearance (CL): | 18.313 | Half-life (T1/2): | 0.024 |
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ADMET: Toxicity
| hERG Blockers: | 0.016 | Human Hepatotoxicity (H-HT): | 0.179 |
| Drug-inuced Liver Injury (DILI): | 0.098 | AMES Toxicity: | 0.009 |
| Rat Oral Acute Toxicity: | 0.659 | Maximum Recommended Daily Dose: | 0.923 |
| Skin Sensitization: | 0.055 | Carcinogencity: | 0.118 |
| Eye Corrosion: | 0.003 | Eye Irritation: | 0.011 |
| Respiratory Toxicity: | 0.958 |
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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 | ||
| ENC004491 |  |
0.500 | D0X7XG |  |
0.262 | ||
| ENC004490 |  |
0.473 | D0E9KA |  |
0.248 | ||
| ENC005047 |  |
0.463 | D0P0HT |  |
0.238 | ||
| ENC003209 |  |
0.459 | D09WYX |  |
0.237 | ||
| ENC004488 |  |
0.368 | D08PIQ |  |
0.236 | ||
| ENC004489 |  |
0.347 | D0D2TN |  |
0.236 | ||
| ENC005152 |  |
0.341 | D0CZ1Q |  |
0.236 | ||
| ENC002983 |  |
0.339 | D04SFH |  |
0.235 | ||
| ENC001868 |  |
0.333 | D0C8HR |  |
0.234 | ||
| ENC005805 |  |
0.333 | D03IKT |  |
0.232 | ||