NPs Basic Information
|
Name |
Isotryptoquivaline F
|
| Molecular Formula | C22H18N4O4 | |
| IUPAC Name* |
(2R,3aR,4R)-5'-hydroxy-2-methyl-4'-(4-oxoquinazolin-3-yl)spiro[3,3a-dihydro-2H-imidazo[1,2-a]indole-4,2'-3H-furan]-1-one
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| SMILES |
C[C@@H]1C(=O)N2[C@@H](N1)[C@@]3(CC(=C(O3)O)N4C=NC5=CC=CC=C5C4=O)C6=CC=CC=C62
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| InChI |
InChI=1S/C22H18N4O4/c1-12-18(27)26-16-9-5-3-7-14(16)22(21(26)24-12)10-17(20(29)30-22)25-11-23-15-8-4-2-6-13(15)19(25)28/h2-9,11-12,21,24,29H,10H2,1H3/t12-,21-,22-/m1/s1
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| InChIKey |
HHUOPWWDNFTKHB-ZWVWPOJTSA-N
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| Synonyms |
Isotryptoquivaline F
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|
| CAS | NA | |
| PubChem CID | 101898530 | |
| 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: | 402.4 | ALogp: | 1.3 |
| HBD: | 2 | HBA: | 6 |
| Rotatable Bonds: | 1 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 94.5 | Aromatic Rings: | 6 |
| Heavy Atoms: | 30 | QED Weighted: | 0.65 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -5.356 | MDCK Permeability: | 0.00002230 |
| Pgp-inhibitor: | 0.581 | Pgp-substrate: | 0.015 |
| Human Intestinal Absorption (HIA): | 0.009 | 20% Bioavailability (F20%): | 0.353 |
| 30% Bioavailability (F30%): | 0.982 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.101 | Plasma Protein Binding (PPB): | 54.05% |
| Volume Distribution (VD): | 0.948 | Fu: | 60.88% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.029 | CYP1A2-substrate: | 0.452 |
| CYP2C19-inhibitor: | 0.093 | CYP2C19-substrate: | 0.663 |
| CYP2C9-inhibitor: | 0.12 | CYP2C9-substrate: | 0.507 |
| CYP2D6-inhibitor: | 0.007 | CYP2D6-substrate: | 0.187 |
| CYP3A4-inhibitor: | 0.398 | CYP3A4-substrate: | 0.919 |
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ADMET: Excretion
| Clearance (CL): | 3.688 | Half-life (T1/2): | 0.245 |
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ADMET: Toxicity
| hERG Blockers: | 0.032 | Human Hepatotoxicity (H-HT): | 0.977 |
| Drug-inuced Liver Injury (DILI): | 0.986 | AMES Toxicity: | 0.036 |
| Rat Oral Acute Toxicity: | 0.018 | Maximum Recommended Daily Dose: | 0.923 |
| Skin Sensitization: | 0.64 | Carcinogencity: | 0.059 |
| Eye Corrosion: | 0.003 | Eye Irritation: | 0.006 |
| Respiratory Toxicity: | 0.145 |
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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 |  |
0.703 | D0QV5T |  |
0.315 | ||
| ENC004162 |  |
0.602 | D0E3OF |  |
0.313 | ||
| ENC002868 |  |
0.539 | D02TJS |  |
0.308 | ||
| ENC002127 |  |
0.530 | D0B1FE |  |
0.304 | ||
| ENC002357 |  |
0.527 | D08FTG |  |
0.298 | ||
| ENC002409 |  |
0.521 | D0QL3P |  |
0.296 | ||
| ENC003647 |  |
0.492 | D0V9WF |  |
0.293 | ||
| ENC001948 |  |
0.455 | D0DV3O |  |
0.291 | ||
| ENC005478 |  |
0.402 | D07VHR |  |
0.288 | ||
| ENC001979 |  |
0.402 | D05MQK |  |
0.288 | ||