NPs Basic Information
|
Name |
6,8-Dihydroxy-3-(hydroxymethyl)-1H-2-benzopyran-1-one
|
| Molecular Formula | C10H8O5 | |
| IUPAC Name* |
6,8-dihydroxy-3-(hydroxymethyl)isochromen-1-one
|
|
| SMILES |
C1=C2C=C(OC(=O)C2=C(C=C1O)O)CO
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|
| InChI |
InChI=1S/C10H8O5/c11-4-7-2-5-1-6(12)3-8(13)9(5)10(14)15-7/h1-3,11-13H,4H2
|
|
| InChIKey |
BKFBBKNNGTZBPF-UHFFFAOYSA-N
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|
| Synonyms |
62209-16-9; 6,8-dihydroxy-3-hydroxymethylisocoumarin; CHEMBL539432; 6,8-Dihydroxy-3-(hydroxymethyl)-1H-2-benzopyran-1-one; SCHEMBL17866981; DTXSID80433771; 3-(Hydroxymethyl)-6,8-dihydroxyisocoumarin; 6,8-dihydroxy-3-hydroxymethyl isocou-marin
|
|
| CAS | 62209-16-9 | |
| PubChem CID | 9990614 | |
| ChEMBL ID | CHEMBL539432 |
*Note: the IUPAC Name was collected from PubChem.
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: | 208.17 | ALogp: | 0.9 |
| HBD: | 3 | HBA: | 5 |
| Rotatable Bonds: | 1 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 87.0 | Aromatic Rings: | 2 |
| Heavy Atoms: | 15 | QED Weighted: | 0.652 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.858 | MDCK Permeability: | 0.00000975 |
| Pgp-inhibitor: | 0.001 | Pgp-substrate: | 0.953 |
| Human Intestinal Absorption (HIA): | 0.031 | 20% Bioavailability (F20%): | 0.969 |
| 30% Bioavailability (F30%): | 0.999 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.036 | Plasma Protein Binding (PPB): | 58.60% |
| Volume Distribution (VD): | 0.724 | Fu: | 38.29% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.904 | CYP1A2-substrate: | 0.217 |
| CYP2C19-inhibitor: | 0.049 | CYP2C19-substrate: | 0.057 |
| CYP2C9-inhibitor: | 0.092 | CYP2C9-substrate: | 0.856 |
| CYP2D6-inhibitor: | 0.094 | CYP2D6-substrate: | 0.382 |
| CYP3A4-inhibitor: | 0.088 | CYP3A4-substrate: | 0.089 |
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ADMET: Excretion
| Clearance (CL): | 10.389 | Half-life (T1/2): | 0.91 |
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ADMET: Toxicity
| hERG Blockers: | 0.037 | Human Hepatotoxicity (H-HT): | 0.142 |
| Drug-inuced Liver Injury (DILI): | 0.896 | AMES Toxicity: | 0.136 |
| Rat Oral Acute Toxicity: | 0.041 | Maximum Recommended Daily Dose: | 0.119 |
| Skin Sensitization: | 0.914 | Carcinogencity: | 0.036 |
| Eye Corrosion: | 0.045 | Eye Irritation: | 0.937 |
| Respiratory Toxicity: | 0.192 |
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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 | ||
| ENC001569 |  |
0.740 | D04AIT |  |
0.375 | ||
| ENC004556 |  |
0.740 | D0K8KX |  |
0.365 | ||
| ENC004676 |  |
0.681 | D07EXH |  |
0.327 | ||
| ENC005370 |  |
0.681 | D07MGA |  |
0.308 | ||
| ENC001542 |  |
0.681 | D02UFG |  |
0.266 | ||
| ENC002509 |  |
0.673 | D0M8RC |  |
0.258 | ||
| ENC005393 |  |
0.661 | D06GCK |  |
0.250 | ||
| ENC002933 |  |
0.647 | D0FA2O |  |
0.239 | ||
| ENC005299 |  |
0.638 | D08HVR |  |
0.238 | ||
| ENC004995 |  |
0.638 | D07MOX |  |
0.237 | ||