NPs Basic Information
|
Name |
Chaetoindolin A
|
| Molecular Formula | C16H19NO3 | |
| IUPAC Name* |
(3R)-3-hydroxy-5-(3-methylbut-2-enyl)-3-(2-oxopropyl)-1H-indol-2-one
|
|
| SMILES |
CC(=CCC1=CC2=C(C=C1)NC(=O)[C@]2(CC(=O)C)O)C
|
|
| InChI |
InChI=1S/C16H19NO3/c1-10(2)4-5-12-6-7-14-13(8-12)16(20,9-11(3)18)15(19)17-14/h4,6-8,20H,5,9H2,1-3H3,(H,17,19)/t16-/m1/s1
|
|
| InChIKey |
PQHFUZFYWCTBML-MRXNPFEDSA-N
|
|
| Synonyms |
Chaetoindolin A
|
|
| CAS | NA | |
| PubChem CID | 146684093 | |
| 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: | 273.33 | ALogp: | 2.2 |
| HBD: | 2 | HBA: | 3 |
| Rotatable Bonds: | 4 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 66.4 | Aromatic Rings: | 2 |
| Heavy Atoms: | 20 | QED Weighted: | 0.828 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.607 | MDCK Permeability: | 0.00001850 |
| Pgp-inhibitor: | 0.119 | Pgp-substrate: | 0.625 |
| Human Intestinal Absorption (HIA): | 0.006 | 20% Bioavailability (F20%): | 0.596 |
| 30% Bioavailability (F30%): | 0.004 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.906 | Plasma Protein Binding (PPB): | 82.80% |
| Volume Distribution (VD): | 1.307 | Fu: | 10.59% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.322 | CYP1A2-substrate: | 0.572 |
| CYP2C19-inhibitor: | 0.72 | CYP2C19-substrate: | 0.828 |
| CYP2C9-inhibitor: | 0.296 | CYP2C9-substrate: | 0.866 |
| CYP2D6-inhibitor: | 0.055 | CYP2D6-substrate: | 0.632 |
| CYP3A4-inhibitor: | 0.125 | CYP3A4-substrate: | 0.649 |
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ADMET: Excretion
| Clearance (CL): | 2.601 | Half-life (T1/2): | 0.542 |
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ADMET: Toxicity
| hERG Blockers: | 0.017 | Human Hepatotoxicity (H-HT): | 0.703 |
| Drug-inuced Liver Injury (DILI): | 0.367 | AMES Toxicity: | 0.13 |
| Rat Oral Acute Toxicity: | 0.283 | Maximum Recommended Daily Dose: | 0.537 |
| Skin Sensitization: | 0.285 | Carcinogencity: | 0.065 |
| Eye Corrosion: | 0.003 | Eye Irritation: | 0.012 |
| Respiratory Toxicity: | 0.021 |
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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 | ||
| ENC003357 |  |
0.395 | D05CKR |  |
0.259 | ||
| ENC002096 |  |
0.378 | D0W6DG |  |
0.258 | ||
| ENC004349 |  |
0.366 | D02AQY |  |
0.243 | ||
| ENC001090 |  |
0.362 | D06BLQ |  |
0.237 | ||
| ENC004987 |  |
0.362 | D0Y6KO |  |
0.235 | ||
| ENC006145 |  |
0.359 | D0C6OQ |  |
0.234 | ||
| ENC006124 |  |
0.338 | D03VFL |  |
0.234 | ||
| ENC004988 |  |
0.333 | D0S2BV |  |
0.231 | ||
| ENC003865 |  |
0.327 | D0R0MW |  |
0.229 | ||
| ENC002968 |  |
0.326 | D0AN7B |  |
0.229 | ||