NPs Basic Information
|
Name |
ascochitamine
|
| Molecular Formula | C15H17NO4 | |
| IUPAC Name* |
3-butan-2-yl-8-hydroxy-4-methyl-6-oxo-2H-isoquinoline-7-carboxylicacid
|
|
| SMILES |
CCC(C)c1[nH]cc2c(O)c(C(=O)O)c(=O)cc-2c1C
|
|
| InChI |
InChI=1S/C15H17NO4/c1-4-7(2)13-8(3)9-5-11(17)12(15(19)20)14(18)10(9)6-16-13/h5-7,16,18H,4H2,1-3H3,(H,19,20)/t7-/m0/s1
|
|
| InChIKey |
RYUKOYPCPMRXJY-ZETCQYMHSA-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: | 275.3 | ALogp: | 2.7 |
| HBD: | 3 | HBA: | 3 |
| Rotatable Bonds: | 3 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 90.4 | Aromatic Rings: | 2 |
| Heavy Atoms: | 20 | QED Weighted: | 0.799 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.886 | MDCK Permeability: | 0.00000718 |
| Pgp-inhibitor: | 0.003 | Pgp-substrate: | 0.009 |
| Human Intestinal Absorption (HIA): | 0.02 | 20% Bioavailability (F20%): | 0.03 |
| 30% Bioavailability (F30%): | 0.183 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.022 | Plasma Protein Binding (PPB): | 97.96% |
| Volume Distribution (VD): | 0.447 | Fu: | 1.65% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.179 | CYP1A2-substrate: | 0.931 |
| CYP2C19-inhibitor: | 0.03 | CYP2C19-substrate: | 0.062 |
| CYP2C9-inhibitor: | 0.428 | CYP2C9-substrate: | 0.089 |
| CYP2D6-inhibitor: | 0.079 | CYP2D6-substrate: | 0.12 |
| CYP3A4-inhibitor: | 0.061 | CYP3A4-substrate: | 0.069 |
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ADMET: Excretion
| Clearance (CL): | 0.936 | Half-life (T1/2): | 0.697 |
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ADMET: Toxicity
| hERG Blockers: | 0.02 | Human Hepatotoxicity (H-HT): | 0.327 |
| Drug-inuced Liver Injury (DILI): | 0.984 | AMES Toxicity: | 0.053 |
| Rat Oral Acute Toxicity: | 0.338 | Maximum Recommended Daily Dose: | 0.358 |
| Skin Sensitization: | 0.44 | Carcinogencity: | 0.488 |
| Eye Corrosion: | 0.003 | Eye Irritation: | 0.218 |
| Respiratory Toxicity: | 0.95 |
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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 | ||
| ENC000711 |  |
0.683 | D07JGT |  |
0.253 | ||
| ENC003256 |  |
0.407 | D0O6KE |  |
0.253 | ||
| ENC005100 |  |
0.347 | D0A5SE |  |
0.242 | ||
| ENC005367 |  |
0.346 | D0G5UB |  |
0.242 | ||
| ENC001445 |  |
0.344 | D0WY9N |  |
0.237 | ||
| ENC004131 |  |
0.341 | D0Z1WA |  |
0.236 | ||
| ENC006097 |  |
0.338 | D06FVX |  |
0.235 | ||
| ENC002391 |  |
0.333 | D02KOF |  |
0.235 | ||
| ENC002605 |  |
0.329 | D07UXP |  |
0.233 | ||
| ENC002518 |  |
0.325 | D0R0MW |  |
0.231 | ||