NPs Basic Information
|
Name |
2,3-dihydro-5-hydroxy-4-hydroxymethyl-8-methoxy-2-methylnaphtho[1,2-b]furan-6,9-dione
|
| Molecular Formula | C15H16O6 | |
| IUPAC Name* |
5,6-dihydroxy-4-(hydroxymethyl)-8-methoxy-2-methyl-3,6-dihydro-2H-benzo[g][1]benzofuran-9-one
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|
| SMILES |
COC1=CC(O)c2c(O)c(CO)c3c(c2C1=O)OC(C)C3
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|
| InChI |
InChI=1S/C15H16O6/c1-6-3-7-8(5-16)13(18)11-9(17)4-10(20-2)14(19)12(11)15(7)21-6/h4,6,9,16-18H,3,5H2,1-2H3
|
|
| InChIKey |
QCEATKJGOZCSNP-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: | 292.29 | ALogp: | 1.0 |
| HBD: | 3 | HBA: | 6 |
| Rotatable Bonds: | 2 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 96.2 | Aromatic Rings: | 3 |
| Heavy Atoms: | 21 | QED Weighted: | 0.762 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -5.082 | MDCK Permeability: | 0.00000599 |
| Pgp-inhibitor: | 0.024 | Pgp-substrate: | 0.001 |
| Human Intestinal Absorption (HIA): | 0.038 | 20% Bioavailability (F20%): | 0.007 |
| 30% Bioavailability (F30%): | 0.006 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.02 | Plasma Protein Binding (PPB): | 95.22% |
| Volume Distribution (VD): | 0.535 | Fu: | 7.87% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.605 | CYP1A2-substrate: | 0.933 |
| CYP2C19-inhibitor: | 0.019 | CYP2C19-substrate: | 0.176 |
| CYP2C9-inhibitor: | 0.037 | CYP2C9-substrate: | 0.662 |
| CYP2D6-inhibitor: | 0.174 | CYP2D6-substrate: | 0.36 |
| CYP3A4-inhibitor: | 0.063 | CYP3A4-substrate: | 0.165 |
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ADMET: Excretion
| Clearance (CL): | 12.581 | Half-life (T1/2): | 0.9 |
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ADMET: Toxicity
| hERG Blockers: | 0.006 | Human Hepatotoxicity (H-HT): | 0.131 |
| Drug-inuced Liver Injury (DILI): | 0.581 | AMES Toxicity: | 0.48 |
| Rat Oral Acute Toxicity: | 0.152 | Maximum Recommended Daily Dose: | 0.159 |
| Skin Sensitization: | 0.849 | Carcinogencity: | 0.071 |
| Eye Corrosion: | 0.003 | Eye Irritation: | 0.213 |
| Respiratory Toxicity: | 0.19 |
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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 | ||
| ENC002282 |  |
0.500 | D07MGA |  |
0.269 | ||
| ENC005157 |  |
0.443 | D07VLY |  |
0.254 | ||
| ENC004364 |  |
0.408 | D0C9XJ |  |
0.254 | ||
| ENC005119 |  |
0.407 | D01XWG |  |
0.240 | ||
| ENC005553 |  |
0.370 | D0C1SF |  |
0.232 | ||
| ENC003934 |  |
0.370 | D01XDL |  |
0.230 | ||
| ENC002310 |  |
0.361 | D0YH0N |  |
0.228 | ||
| ENC002036 |  |
0.356 | D0T5XN |  |
0.219 | ||
| ENC001952 |  |
0.355 | D07MUN |  |
0.216 | ||
| ENC005208 |  |
0.349 | D0T8EH |  |
0.213 | ||