NPs Basic Information
|
Name |
bipolatoxin A
|
| Molecular Formula | C25H38O3 | |
| IUPAC Name* |
8-(hydroxymethyl)-12-(6-hydroxy-6-methylhept-4-en-2-yl)-1,4-dimethyltricyclo[9.3.0.03,7]tetradeca-4,8-dien-6-one
|
|
| SMILES |
CC1=CC(=O)C2C(CO)=CCC3C(C(C)CC=CC(C)(C)O)CCC3(C)CC12
|
|
| InChI |
InChI=1S/C25H38O3/c1-16(7-6-11-24(3,4)28)19-10-12-25(5)14-20-17(2)13-22(27)23(20)18(15-26)8-9-21(19)25/h6,8,11,13,16,19-21,23,26,28H,7,9-10,12,14-15H2,1-5H3/b11-6+,18-8-/t16-,19+,20+,21-,23-,25+/m0/s1
|
|
| InChIKey |
DIENQXDCQLIGSS-XANBMAPMSA-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: | 386.58 | ALogp: | 4.8 |
| HBD: | 2 | HBA: | 3 |
| Rotatable Bonds: | 5 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 57.5 | Aromatic Rings: | 3 |
| Heavy Atoms: | 28 | QED Weighted: | 0.635 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.662 | MDCK Permeability: | 0.00001670 |
| Pgp-inhibitor: | 0.056 | Pgp-substrate: | 0 |
| Human Intestinal Absorption (HIA): | 0.026 | 20% Bioavailability (F20%): | 0.194 |
| 30% Bioavailability (F30%): | 0.006 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.872 | Plasma Protein Binding (PPB): | 65.33% |
| Volume Distribution (VD): | 1.984 | Fu: | 7.97% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.021 | CYP1A2-substrate: | 0.412 |
| CYP2C19-inhibitor: | 0.105 | CYP2C19-substrate: | 0.556 |
| CYP2C9-inhibitor: | 0.252 | CYP2C9-substrate: | 0.335 |
| CYP2D6-inhibitor: | 0.02 | CYP2D6-substrate: | 0.351 |
| CYP3A4-inhibitor: | 0.882 | CYP3A4-substrate: | 0.393 |
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ADMET: Excretion
| Clearance (CL): | 11.257 | Half-life (T1/2): | 0.107 |
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ADMET: Toxicity
| hERG Blockers: | 0.008 | Human Hepatotoxicity (H-HT): | 0.051 |
| Drug-inuced Liver Injury (DILI): | 0.387 | AMES Toxicity: | 0.011 |
| Rat Oral Acute Toxicity: | 0.195 | Maximum Recommended Daily Dose: | 0.34 |
| Skin Sensitization: | 0.949 | Carcinogencity: | 0.533 |
| Eye Corrosion: | 0.006 | Eye Irritation: | 0.02 |
| Respiratory Toxicity: | 0.16 |
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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 | ||
| ENC005045 |  |
0.845 | D0T2PL |  |
0.254 | ||
| ENC005046 |  |
0.670 | D02VPX |  |
0.248 | ||
| ENC005803 |  |
0.648 | D02ZGI |  |
0.244 | ||
| ENC002981 |  |
0.571 | D05BTM |  |
0.244 | ||
| ENC005047 |  |
0.550 | D0E9KA |  |
0.234 | ||
| ENC003777 |  |
0.539 | D08PIQ |  |
0.231 | ||
| ENC003251 |  |
0.500 | D0L7AS |  |
0.230 | ||
| ENC002982 |  |
0.471 | D06AEO |  |
0.225 | ||
| ENC004222 |  |
0.458 | D0D1SG |  |
0.225 | ||
| ENC002271 |  |
0.457 | D0N1TP |  |
0.225 | ||