NPs Basic Information
|
Name |
1893B
|
| Molecular Formula | C16H20O5 | |
| IUPAC Name* |
[(8-methyl-9-oxabicyclo[4.2.1]nona-2,4-dien-7-yl)-(5-oxooxolan-2-yl)methyl]acetate
|
|
| SMILES |
CC(=O)OC(C1CCC(=O)O1)C1C2C=CC=CC(O2)C1C
|
|
| InChI |
InChI=1S/C16H20O5/c1-9-11-5-3-4-6-12(20-11)15(9)16(19-10(2)17)13-7-8-14(18)21-13/h3-6,9,11-13,15-16H,7-8H2,1-2H3/t9-,11-,12+,13+,15-,16-/m0/s1
|
|
| InChIKey |
AOFDXSMPUPGJEQ-KTMGZXLOSA-N
|
|
| Synonyms |
NA
|
|
| 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: | 292.33 | ALogp: | 1.8 |
| HBD: | 0 | HBA: | 5 |
| Rotatable Bonds: | 3 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 61.8 | Aromatic Rings: | 3 |
| Heavy Atoms: | 21 | QED Weighted: | 0.747 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.804 | MDCK Permeability: | 0.00006190 |
| Pgp-inhibitor: | 0.761 | Pgp-substrate: | 0.002 |
| Human Intestinal Absorption (HIA): | 0.463 | 20% Bioavailability (F20%): | 0.044 |
| 30% Bioavailability (F30%): | 0.981 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.947 | Plasma Protein Binding (PPB): | 39.85% |
| Volume Distribution (VD): | 1.286 | Fu: | 29.27% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.027 | CYP1A2-substrate: | 0.044 |
| CYP2C19-inhibitor: | 0.029 | CYP2C19-substrate: | 0.408 |
| CYP2C9-inhibitor: | 0.017 | CYP2C9-substrate: | 0.087 |
| CYP2D6-inhibitor: | 0.017 | CYP2D6-substrate: | 0.247 |
| CYP3A4-inhibitor: | 0.28 | CYP3A4-substrate: | 0.389 |
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ADMET: Excretion
| Clearance (CL): | 7.399 | Half-life (T1/2): | 0.536 |
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ADMET: Toxicity
| hERG Blockers: | 0.19 | Human Hepatotoxicity (H-HT): | 0.397 |
| Drug-inuced Liver Injury (DILI): | 0.053 | AMES Toxicity: | 0.495 |
| Rat Oral Acute Toxicity: | 0.716 | Maximum Recommended Daily Dose: | 0.945 |
| Skin Sensitization: | 0.255 | Carcinogencity: | 0.215 |
| Eye Corrosion: | 0.003 | Eye Irritation: | 0.011 |
| Respiratory Toxicity: | 0.92 |
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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 | ||
| ENC003623 |  |
0.692 | D06WTZ |  |
0.219 | ||
| ENC003704 |  |
0.616 | D0T6WT |  |
0.216 | ||
| ENC002139 |  |
0.475 | D0F1UL |  |
0.206 | ||
| ENC003105 |  |
0.392 | D0H0ND |  |
0.205 | ||
| ENC005195 |  |
0.367 | D09WYX |  |
0.205 | ||
| ENC003139 |  |
0.367 | D0M6VK |  |
0.204 | ||
| ENC002498 |  |
0.333 | D04LHJ |  |
0.202 | ||
| ENC002503 |  |
0.333 | D0D4IH |  |
0.196 | ||
| ENC003462 |  |
0.324 | D02FEM |  |
0.196 | ||
| ENC003473 |  |
0.302 | D0T7ZQ |  |
0.192 | ||