NPs Basic Information
|
Name |
bipolatoxin D
|
| Molecular Formula | C25H38O4 | |
| IUPAC Name* |
15-hydroxy-6-(6-hydroxy-6-methylhept-4-en-2-yl)-3,15-dimethyl-12-oxatetracyclo[8.5.1.03,7.013,16]hexadec-9-en-11-one
|
|
| SMILES |
CC(CC=CC(C)(C)O)C1CCC2(C)CC3C4C(=CCC12)C(=O)OC4CC3(C)O
|
|
| InChI |
InChI=1S/C25H38O4/c1-15(7-6-11-23(2,3)27)16-10-12-24(4)13-19-21-17(8-9-18(16)24)22(26)29-20(21)14-25(19,5)28/h6,8,11,15-16,18-21,27-28H,7,9-10,12-14H2,1-5H3/b11-6+,17-8+/t15-,16+,18-,19-,20-,21+,24+,25+/m0/s1
|
|
| InChIKey |
XHGDEMICZQMLLB-PFKJMYAGSA-N
|
|
| Synonyms |
NA
|
|
| 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: | 402.58 | ALogp: | 4.4 |
| 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: | 0.517 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.659 | MDCK Permeability: | 0.00001460 |
| Pgp-inhibitor: | 0.956 | Pgp-substrate: | 0 |
| Human Intestinal Absorption (HIA): | 0.04 | 20% Bioavailability (F20%): | 0.004 |
| 30% Bioavailability (F30%): | 0.243 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.294 | Plasma Protein Binding (PPB): | 96.50% |
| Volume Distribution (VD): | 0.948 | Fu: | 4.01% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.027 | CYP1A2-substrate: | 0.34 |
| CYP2C19-inhibitor: | 0.139 | CYP2C19-substrate: | 0.853 |
| CYP2C9-inhibitor: | 0.285 | CYP2C9-substrate: | 0.729 |
| CYP2D6-inhibitor: | 0.034 | CYP2D6-substrate: | 0.334 |
| CYP3A4-inhibitor: | 0.69 | CYP3A4-substrate: | 0.555 |
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ADMET: Excretion
| Clearance (CL): | 11.611 | Half-life (T1/2): | 0.075 |
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ADMET: Toxicity
| hERG Blockers: | 0.021 | Human Hepatotoxicity (H-HT): | 0.261 |
| Drug-inuced Liver Injury (DILI): | 0.073 | AMES Toxicity: | 0.015 |
| Rat Oral Acute Toxicity: | 0.295 | Maximum Recommended Daily Dose: | 0.943 |
| Skin Sensitization: | 0.521 | Carcinogencity: | 0.357 |
| Eye Corrosion: | 0.003 | Eye Irritation: | 0.016 |
| Respiratory Toxicity: | 0.133 |
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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 | ||
| ENC005044 |  |
0.550 | D0Y7LD |  |
0.246 | ||
| ENC003209 |  |
0.472 | D08IWD |  |
0.244 | ||
| ENC005045 |  |
0.463 | D0K0EK |  |
0.243 | ||
| ENC005050 |  |
0.463 | D0L2LS |  |
0.241 | ||
| ENC002983 |  |
0.463 | D0Q6NZ |  |
0.239 | ||
| ENC003687 |  |
0.446 | D0T2PL |  |
0.238 | ||
| ENC002000 |  |
0.409 | D0W5LS |  |
0.238 | ||
| ENC003783 |  |
0.409 | D0P0HT |  |
0.238 | ||
| ENC002981 |  |
0.377 | D0G6AB |  |
0.237 | ||
| ENC003777 |  |
0.356 | D08PIQ |  |
0.236 | ||