NPs Basic Information
|
Name |
(9S,11R)-(+)-ascosalitoxin
|
| Molecular Formula | C15H20O4 | |
| IUPAC Name* |
2,4-dihydroxy-3-methyl-6-(4-methyl-3-oxohexan-2-yl)benzaldehyde
|
|
| SMILES |
CCC(C)C(=O)C(C)c1cc(O)c(C)c(O)c1C=O
|
|
| InChI |
InChI=1S/C15H20O4/c1-5-8(2)14(18)9(3)11-6-13(17)10(4)15(19)12(11)7-16/h6-9,17,19H,5H2,1-4H3/t8-,9+/m1/s1
|
|
| InChIKey |
PNGIBNMUXNYIFZ-BDAKNGLRSA-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: | 264.32 | ALogp: | 2.9 |
| HBD: | 2 | HBA: | 4 |
| Rotatable Bonds: | 5 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 74.6 | Aromatic Rings: | 1 |
| Heavy Atoms: | 19 | QED Weighted: | 0.794 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.623 | MDCK Permeability: | 0.00001380 |
| Pgp-inhibitor: | 0.001 | Pgp-substrate: | 0.025 |
| Human Intestinal Absorption (HIA): | 0.007 | 20% Bioavailability (F20%): | 0.551 |
| 30% Bioavailability (F30%): | 0.115 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.507 | Plasma Protein Binding (PPB): | 96.11% |
| Volume Distribution (VD): | 1.206 | Fu: | 2.05% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.502 | CYP1A2-substrate: | 0.879 |
| CYP2C19-inhibitor: | 0.071 | CYP2C19-substrate: | 0.665 |
| CYP2C9-inhibitor: | 0.333 | CYP2C9-substrate: | 0.888 |
| CYP2D6-inhibitor: | 0.042 | CYP2D6-substrate: | 0.26 |
| CYP3A4-inhibitor: | 0.406 | CYP3A4-substrate: | 0.334 |
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ADMET: Excretion
| Clearance (CL): | 7.457 | Half-life (T1/2): | 0.654 |
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ADMET: Toxicity
| hERG Blockers: | 0.021 | Human Hepatotoxicity (H-HT): | 0.176 |
| Drug-inuced Liver Injury (DILI): | 0.636 | AMES Toxicity: | 0.044 |
| Rat Oral Acute Toxicity: | 0.17 | Maximum Recommended Daily Dose: | 0.702 |
| Skin Sensitization: | 0.725 | Carcinogencity: | 0.091 |
| Eye Corrosion: | 0.906 | Eye Irritation: | 0.942 |
| Respiratory Toxicity: | 0.907 |
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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 | ||
| ENC005688 |  |
0.544 | D08HUC |  |
0.270 | ||
| ENC006056 |  |
0.486 | D06JGH |  |
0.264 | ||
| ENC001359 |  |
0.481 | D0Z1WA |  |
0.262 | ||
| ENC005422 |  |
0.471 | D0L5FY |  |
0.259 | ||
| ENC005367 |  |
0.464 | D06GIP |  |
0.258 | ||
| ENC003533 |  |
0.460 | D0WY9N |  |
0.245 | ||
| ENC004249 |  |
0.422 | D0J1VY |  |
0.244 | ||
| ENC002803 |  |
0.400 | D0A3HB |  |
0.239 | ||
| ENC004248 |  |
0.394 | D0I8FI |  |
0.236 | ||
| ENC004428 |  |
0.389 | D0Y7PG |  |
0.226 | ||