NPs Basic Information
|
Name |
(3aS, 8aS)-1-acetyl-1, 2, 3, 3a, 8, 8a-hexahydropyrrolo [2,3b] indol-3a-ol
|
| Molecular Formula | C13H16N2O2 | |
| IUPAC Name* |
1-(8b-hydroxy-3a-methyl-2,4-dihydro-1H-pyrrolo[2,3-b]indol-3-yl)ethanone
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|
| SMILES |
CC(=O)N1CCC2(O)c3ccccc3NC12C
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|
| InChI |
InChI=1S/C13H16N2O2/c1-9(16)15-8-7-13(17)10-5-3-4-6-11(10)14-12(13,15)2/h3-6,14,17H,7-8H2,1-2H3/t12-,13-/m0/s1
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|
| InChIKey |
UUPSGXXAMZIQPG-STQMWFEESA-N
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|
| Synonyms |
NA
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|
| 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: | 232.28 | ALogp: | 1.3 |
| HBD: | 2 | HBA: | 3 |
| Rotatable Bonds: | 0 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 52.6 | Aromatic Rings: | 3 |
| Heavy Atoms: | 17 | QED Weighted: | 0.716 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.638 | MDCK Permeability: | 0.00003900 |
| Pgp-inhibitor: | 0.001 | Pgp-substrate: | 0.028 |
| Human Intestinal Absorption (HIA): | 0.007 | 20% Bioavailability (F20%): | 0.006 |
| 30% Bioavailability (F30%): | 0.009 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.985 | Plasma Protein Binding (PPB): | 45.87% |
| Volume Distribution (VD): | 0.965 | Fu: | 65.71% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.095 | CYP1A2-substrate: | 0.398 |
| CYP2C19-inhibitor: | 0.262 | CYP2C19-substrate: | 0.839 |
| CYP2C9-inhibitor: | 0.126 | CYP2C9-substrate: | 0.289 |
| CYP2D6-inhibitor: | 0.06 | CYP2D6-substrate: | 0.253 |
| CYP3A4-inhibitor: | 0.036 | CYP3A4-substrate: | 0.92 |
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ADMET: Excretion
| Clearance (CL): | 3.793 | Half-life (T1/2): | 0.622 |
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ADMET: Toxicity
| hERG Blockers: | 0.003 | Human Hepatotoxicity (H-HT): | 0.282 |
| Drug-inuced Liver Injury (DILI): | 0.207 | AMES Toxicity: | 0.278 |
| Rat Oral Acute Toxicity: | 0.727 | Maximum Recommended Daily Dose: | 0.886 |
| Skin Sensitization: | 0.366 | Carcinogencity: | 0.854 |
| Eye Corrosion: | 0.004 | Eye Irritation: | 0.379 |
| Respiratory Toxicity: | 0.216 |
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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 | ||
| ENC005606 |  |
0.415 | D00UYE |  |
0.289 | ||
| ENC005855 |  |
0.339 | D02IOH |  |
0.282 | ||
| ENC001380 |  |
0.292 | D0GY5Z |  |
0.281 | ||
| ENC000192 |  |
0.286 | D0UM7O |  |
0.278 | ||
| ENC000104 |  |
0.283 | D07HBX |  |
0.276 | ||
| ENC001741 |  |
0.282 | D08EOD |  |
0.275 | ||
| ENC000073 |  |
0.281 | D08UGJ |  |
0.274 | ||
| ENC004689 |  |
0.278 | D07RGW |  |
0.264 | ||
| ENC004690 |  |
0.278 | D0B1EV |  |
0.262 | ||
| ENC000391 |  |
0.277 | D0Z9NZ |  |
0.260 | ||