NPs Basic Information
|
Name |
Tryptoquivaline O
|
| Molecular Formula | C23H18N4O5 | |
| IUPAC Name* |
(2S,3aR,4S,4'R)-2-methyl-1,5'-dioxo-4'-(4-oxoquinazolin-3-yl)spiro[2,3a-dihydroimidazo[1,2-a]indole-4,2'-oxolane]-3-carbaldehyde
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| SMILES |
C[C@H]1C(=O)N2[C@@H](N1C=O)[C@]3(C[C@H](C(=O)O3)N4C=NC5=CC=CC=C5C4=O)C6=CC=CC=C62
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| InChI |
InChI=1S/C23H18N4O5/c1-13-19(29)27-17-9-5-3-7-15(17)23(22(27)26(13)12-28)10-18(21(31)32-23)25-11-24-16-8-4-2-6-14(16)20(25)30/h2-9,11-13,18,22H,10H2,1H3/t13-,18+,22+,23-/m0/s1
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| InChIKey |
VTWNCGVXAGXDKJ-LJQJNQQPSA-N
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| Synonyms |
TRYPTOQUIVALINE O
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|
| CAS | NA | |
| PubChem CID | 57407879 | |
| ChEMBL ID | NA |
*Note: the IUPAC Name was collected from PubChem.
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: | 430.4 | ALogp: | 1.3 |
| HBD: | 0 | HBA: | 6 |
| Rotatable Bonds: | 1 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 99.6 | Aromatic Rings: | 6 |
| Heavy Atoms: | 32 | QED Weighted: | 0.454 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -5.461 | MDCK Permeability: | 0.00003740 |
| Pgp-inhibitor: | 0.003 | Pgp-substrate: | 0.076 |
| Human Intestinal Absorption (HIA): | 0.139 | 20% Bioavailability (F20%): | 0.952 |
| 30% Bioavailability (F30%): | 0.99 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.124 | Plasma Protein Binding (PPB): | 56.62% |
| Volume Distribution (VD): | 0.72 | Fu: | 58.04% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.012 | CYP1A2-substrate: | 0.274 |
| CYP2C19-inhibitor: | 0.068 | CYP2C19-substrate: | 0.365 |
| CYP2C9-inhibitor: | 0.152 | CYP2C9-substrate: | 0.508 |
| CYP2D6-inhibitor: | 0.008 | CYP2D6-substrate: | 0.087 |
| CYP3A4-inhibitor: | 0.183 | CYP3A4-substrate: | 0.93 |
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ADMET: Excretion
| Clearance (CL): | 5.645 | Half-life (T1/2): | 0.139 |
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ADMET: Toxicity
| hERG Blockers: | 0.006 | Human Hepatotoxicity (H-HT): | 0.9 |
| Drug-inuced Liver Injury (DILI): | 0.989 | AMES Toxicity: | 0.009 |
| Rat Oral Acute Toxicity: | 0.147 | Maximum Recommended Daily Dose: | 0.06 |
| Skin Sensitization: | 0.804 | Carcinogencity: | 0.018 |
| Eye Corrosion: | 0.003 | Eye Irritation: | 0.011 |
| Respiratory Toxicity: | 0.409 |
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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 | ||
| ENC000977 |  |
0.752 | D0B1FE |  |
0.290 | ||
| ENC002357 |  |
0.692 | D0DV3O |  |
0.289 | ||
| ENC003647 |  |
0.616 | D08FTG |  |
0.284 | ||
| ENC003203 |  |
0.539 | D0QL3P |  |
0.283 | ||
| ENC001948 |  |
0.521 | D0QV5T |  |
0.280 | ||
| ENC004162 |  |
0.471 | D0E3OF |  |
0.279 | ||
| ENC002127 |  |
0.426 | D07VHR |  |
0.276 | ||
| ENC002409 |  |
0.420 | D0R6RO |  |
0.271 | ||
| ENC003601 |  |
0.391 | D05MQK |  |
0.268 | ||
| ENC002940 |  |
0.368 | D07GXR |  |
0.267 | ||