NPs Basic Information
|
Name |
deoxyleporin B
|
| Molecular Formula | C22H25NO2 | |
| IUPAC Name* |
10-methyl-4-phenyl-6-prop-1-enyl-2,6,6a,7,8,9,10,10a-octahydroisochromeno[4,3-c]pyridin-1-one
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|
| SMILES |
CC=CC1Oc2c(-c3ccccc3)c[nH]c(=O)c2C2C(C)CCCC12
|
|
| InChI |
InChI=1S/C22H25NO2/c1-3-8-18-16-12-7-9-14(2)19(16)20-21(25-18)17(13-23-22(20)24)15-10-5-4-6-11-15/h3-6,8,10-11,13-14,16,18-19H,7,9,12H2,1-2H3,(H,23,24)/b8-3+/t14-,16+,18+,19+/m1/s1
|
|
| InChIKey |
ZBTREMSWPKVXFU-XOUBBZGBSA-N
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|
| 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: | 335.45 | ALogp: | 4.9 |
| HBD: | 1 | HBA: | 2 |
| Rotatable Bonds: | 2 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 42.1 | Aromatic Rings: | 4 |
| Heavy Atoms: | 25 | QED Weighted: | 0.759 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.848 | MDCK Permeability: | 0.00001160 |
| Pgp-inhibitor: | 0.108 | Pgp-substrate: | 0.001 |
| Human Intestinal Absorption (HIA): | 0.005 | 20% Bioavailability (F20%): | 0.005 |
| 30% Bioavailability (F30%): | 0.006 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.178 | Plasma Protein Binding (PPB): | 98.43% |
| Volume Distribution (VD): | 0.676 | Fu: | 1.21% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.565 | CYP1A2-substrate: | 0.755 |
| CYP2C19-inhibitor: | 0.897 | CYP2C19-substrate: | 0.41 |
| CYP2C9-inhibitor: | 0.861 | CYP2C9-substrate: | 0.943 |
| CYP2D6-inhibitor: | 0.415 | CYP2D6-substrate: | 0.512 |
| CYP3A4-inhibitor: | 0.824 | CYP3A4-substrate: | 0.361 |
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ADMET: Excretion
| Clearance (CL): | 4.369 | Half-life (T1/2): | 0.085 |
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ADMET: Toxicity
| hERG Blockers: | 0.118 | Human Hepatotoxicity (H-HT): | 0.092 |
| Drug-inuced Liver Injury (DILI): | 0.829 | AMES Toxicity: | 0.373 |
| Rat Oral Acute Toxicity: | 0.37 | Maximum Recommended Daily Dose: | 0.873 |
| Skin Sensitization: | 0.037 | Carcinogencity: | 0.052 |
| Eye Corrosion: | 0.003 | Eye Irritation: | 0.01 |
| Respiratory Toxicity: | 0.362 |
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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 | ||
| ENC004960 |  |
0.552 | D0G3AQ |  |
0.290 | ||
| ENC004114 |  |
0.381 | D0L1WV |  |
0.287 | ||
| ENC005193 |  |
0.374 | D0R2OA |  |
0.282 | ||
| ENC002814 |  |
0.364 | D09LDR |  |
0.265 | ||
| ENC003482 |  |
0.344 | D07JVL |  |
0.265 | ||
| ENC004957 |  |
0.333 | D0N8DP |  |
0.264 | ||
| ENC005322 |  |
0.311 | D04BNP |  |
0.260 | ||
| ENC002076 |  |
0.289 | D0VA0I |  |
0.259 | ||
| ENC005321 |  |
0.283 | D0A1PX |  |
0.258 | ||
| ENC001442 |  |
0.282 | D0T5WK |  |
0.257 | ||