NPs Basic Information
|
Name |
bipolatoxin B
|
| Molecular Formula | C26H40O3 | |
| IUPAC Name* |
8-(hydroxymethyl)-12-(6-methoxy-6-methylhept-4-en-2-yl)-1,4-dimethyltricyclo[9.3.0.03,7]tetradeca-4,8-dien-6-one
|
|
| SMILES |
COC(C)(C)C=CCC(C)C1CCC2(C)CC3C(C)=CC(=O)C3C(CO)=CCC12
|
|
| InChI |
InChI=1S/C26H40O3/c1-17(8-7-12-25(3,4)29-6)20-11-13-26(5)15-21-18(2)14-23(28)24(21)19(16-27)9-10-22(20)26/h7,9,12,14,17,20-22,24,27H,8,10-11,13,15-16H2,1-6H3/b12-7+,19-9-/t17-,20+,21+,22-,24-,26+/m0/s1
|
|
| InChIKey |
NZJUIGMOXPYPRG-UJHIWZKVSA-N
|
|
| Synonyms |
NA
|
|
| CAS | NA | |
| PubChem CID | NA | |
| ChEMBL ID | NA |
*Note: the IUPAC Name was calculated by STOUT. Reference: PMID:33906675.
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: | 400.6 | ALogp: | 5.5 |
| HBD: | 1 | HBA: | 3 |
| Rotatable Bonds: | 6 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 46.5 | Aromatic Rings: | 3 |
| Heavy Atoms: | 29 | QED Weighted: | 0.582 |
——————————————————————————————————————————
NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.665 | MDCK Permeability: | 0.00001050 |
| Pgp-inhibitor: | 0.649 | Pgp-substrate: | 0 |
| Human Intestinal Absorption (HIA): | 0.102 | 20% Bioavailability (F20%): | 0.049 |
| 30% Bioavailability (F30%): | 0.415 |
——————————————————————————————————————————
ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.97 | Plasma Protein Binding (PPB): | 79.29% |
| Volume Distribution (VD): | 1.873 | Fu: | 5.03% |
——————————————————————————————————————————
ADMET: Metabolism
| CYP1A2-inhibitor: | 0.023 | CYP1A2-substrate: | 0.648 |
| CYP2C19-inhibitor: | 0.084 | CYP2C19-substrate: | 0.912 |
| CYP2C9-inhibitor: | 0.147 | CYP2C9-substrate: | 0.124 |
| CYP2D6-inhibitor: | 0.074 | CYP2D6-substrate: | 0.578 |
| CYP3A4-inhibitor: | 0.94 | CYP3A4-substrate: | 0.638 |
——————————————————————————————————————————
ADMET: Excretion
| Clearance (CL): | 8.685 | Half-life (T1/2): | 0.04 |
——————————————————————————————————————————
ADMET: Toxicity
| hERG Blockers: | 0.004 | Human Hepatotoxicity (H-HT): | 0.095 |
| Drug-inuced Liver Injury (DILI): | 0.339 | AMES Toxicity: | 0.01 |
| Rat Oral Acute Toxicity: | 0.147 | Maximum Recommended Daily Dose: | 0.316 |
| Skin Sensitization: | 0.804 | Carcinogencity: | 0.781 |
| Eye Corrosion: | 0.004 | Eye Irritation: | 0.015 |
| Respiratory Toxicity: | 0.576 |
——————————————————————————————————————————
*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 |  |
0.845 | D0E9KA |  |
0.238 | ||
| ENC005803 |  |
0.628 | D0T2PL |  |
0.229 | ||
| ENC005046 |  |
0.566 | D05BTM |  |
0.229 | ||
| ENC003777 |  |
0.553 | D0L7AS |  |
0.224 | ||
| ENC002981 |  |
0.524 | D0V2JK |  |
0.224 | ||
| ENC003251 |  |
0.485 | D02VPX |  |
0.223 | ||
| ENC005047 |  |
0.463 | D02ZGI |  |
0.220 | ||
| ENC002982 |  |
0.458 | D0W5LS |  |
0.220 | ||
| ENC002271 |  |
0.444 | D06AEO |  |
0.220 | ||
| ENC004222 |  |
0.432 | D0Y7LD |  |
0.218 | ||