NPs Basic Information
|
Name |
Emerindole
|
| Molecular Formula | C19H11NO5 | |
| IUPAC Name* |
17-hydroxy-15-methyl-12,20-dioxa-3-azapentacyclo[11.8.0.02,10.04,9.014,19]henicosa-1(13),2(10),4,6,8,14(19),15,17-octaene-11,21-dione
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|
| SMILES |
Cc1cc(O)cc2oc(=O)c3c4[nH]c5ccccc5c4c(=O)oc3c12
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|
| InChI |
InChI=1S/C19H11NO5/c1-8-6-9(21)7-12-13(8)17-15(19(23)24-12)16-14(18(22)25-17)10-4-2-3-5-11(10)20-16/h2-7,20-21H,1H3
|
|
| InChIKey |
FBLYZAUBRVTWOE-UHFFFAOYSA-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: | 333.3 | ALogp: | 3.5 |
| HBD: | 2 | HBA: | 5 |
| Rotatable Bonds: | 0 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 96.4 | Aromatic Rings: | 5 |
| Heavy Atoms: | 25 | QED Weighted: | 0.326 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -5.06 | MDCK Permeability: | 0.00000859 |
| Pgp-inhibitor: | 0.004 | Pgp-substrate: | 0.109 |
| Human Intestinal Absorption (HIA): | 0.04 | 20% Bioavailability (F20%): | 0.017 |
| 30% Bioavailability (F30%): | 0.987 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.032 | Plasma Protein Binding (PPB): | 78.83% |
| Volume Distribution (VD): | 0.668 | Fu: | 13.91% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.975 | CYP1A2-substrate: | 0.73 |
| CYP2C19-inhibitor: | 0.242 | CYP2C19-substrate: | 0.062 |
| CYP2C9-inhibitor: | 0.585 | CYP2C9-substrate: | 0.76 |
| CYP2D6-inhibitor: | 0.528 | CYP2D6-substrate: | 0.329 |
| CYP3A4-inhibitor: | 0.174 | CYP3A4-substrate: | 0.061 |
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ADMET: Excretion
| Clearance (CL): | 2.591 | Half-life (T1/2): | 0.504 |
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ADMET: Toxicity
| hERG Blockers: | 0.002 | Human Hepatotoxicity (H-HT): | 0.77 |
| Drug-inuced Liver Injury (DILI): | 0.99 | AMES Toxicity: | 0.103 |
| Rat Oral Acute Toxicity: | 0.206 | Maximum Recommended Daily Dose: | 0.602 |
| Skin Sensitization: | 0.938 | Carcinogencity: | 0.797 |
| Eye Corrosion: | 0.035 | Eye Irritation: | 0.554 |
| Respiratory Toxicity: | 0.829 |
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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 | ||
| ENC001652 |  |
0.430 | D02TJS |  |
0.365 | ||
| ENC004887 |  |
0.424 | D04AIT |  |
0.316 | ||
| ENC004883 |  |
0.424 | D0K8KX |  |
0.310 | ||
| ENC004846 |  |
0.416 | D0Z3DY |  |
0.307 | ||
| ENC005191 |  |
0.416 | D05MQK |  |
0.303 | ||
| ENC005808 |  |
0.416 | D0JO3U |  |
0.302 | ||
| ENC001653 |  |
0.416 | D0QV5T |  |
0.297 | ||
| ENC004390 |  |
0.402 | D0E3OF |  |
0.295 | ||
| ENC001574 |  |
0.367 | D05HFY |  |
0.288 | ||
| ENC002901 |  |
0.363 | D0W7WC |  |
0.284 | ||