NPs Basic Information
|
Name |
Alternate B
|
| Molecular Formula | C14H14O7 | |
| IUPAC Name* |
methyl2-(8-hydroxy-6-methoxy-3-methyl-1,4-dioxoisochromen-3-yl)acetate
|
|
| SMILES |
COC(=O)CC1(C)OC(=O)c2c(O)cc(OC)cc2C1=O
|
|
| InChI |
InChI=1S/C14H14O7/c1-14(6-10(16)20-3)12(17)8-4-7(19-2)5-9(15)11(8)13(18)21-14/h4-5,15H,6H2,1-3H3
|
|
| InChIKey |
BSHDGCXWOZFMRM-UHFFFAOYSA-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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|---|
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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: | 294.26 | ALogp: | 1.1 |
| HBD: | 1 | HBA: | 7 |
| Rotatable Bonds: | 3 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 99.1 | Aromatic Rings: | 2 |
| Heavy Atoms: | 21 | QED Weighted: | 0.844 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.77 | MDCK Permeability: | 0.00003510 |
| Pgp-inhibitor: | 0.017 | Pgp-substrate: | 0 |
| Human Intestinal Absorption (HIA): | 0.179 | 20% Bioavailability (F20%): | 0.055 |
| 30% Bioavailability (F30%): | 0.981 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.755 | Plasma Protein Binding (PPB): | 57.47% |
| Volume Distribution (VD): | 0.789 | Fu: | 31.86% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.873 | CYP1A2-substrate: | 0.812 |
| CYP2C19-inhibitor: | 0.283 | CYP2C19-substrate: | 0.463 |
| CYP2C9-inhibitor: | 0.229 | CYP2C9-substrate: | 0.697 |
| CYP2D6-inhibitor: | 0.123 | CYP2D6-substrate: | 0.309 |
| CYP3A4-inhibitor: | 0.68 | CYP3A4-substrate: | 0.264 |
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ADMET: Excretion
| Clearance (CL): | 10.078 | Half-life (T1/2): | 0.817 |
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ADMET: Toxicity
| hERG Blockers: | 0.01 | Human Hepatotoxicity (H-HT): | 0.078 |
| Drug-inuced Liver Injury (DILI): | 0.792 | AMES Toxicity: | 0.034 |
| Rat Oral Acute Toxicity: | 0.015 | Maximum Recommended Daily Dose: | 0.06 |
| Skin Sensitization: | 0.066 | Carcinogencity: | 0.018 |
| Eye Corrosion: | 0.004 | Eye Irritation: | 0.136 |
| Respiratory Toxicity: | 0.095 |
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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 | ||
| ENC004059 |  |
0.579 | D0C1SF |  |
0.274 | ||
| ENC004824 |  |
0.548 | D06GCK |  |
0.238 | ||
| ENC003954 |  |
0.548 | D02XJY |  |
0.235 | ||
| ENC003953 |  |
0.548 | D07MGA |  |
0.232 | ||
| ENC002837 |  |
0.513 | D0N1FS |  |
0.229 | ||
| ENC005309 |  |
0.507 | D00WVW |  |
0.228 | ||
| ENC003686 |  |
0.494 | D0B9EJ |  |
0.228 | ||
| ENC003610 |  |
0.494 | D0DJ1B |  |
0.226 | ||
| ENC003974 |  |
0.494 | D0B0AX |  |
0.225 | ||
| ENC003769 |  |
0.494 | D09DHY |  |
0.225 | ||