NPs Basic Information
|
Name |
5-Hydroxy-2, 3-dihydroxymethyl-7-methoxychromone
|
| Molecular Formula | C12H12O6 | |
| IUPAC Name* |
5-hydroxy-2,3-bis(hydroxymethyl)-7-methoxychromen-4-one
|
|
| SMILES |
COc1cc(O)c2c(=O)c(CO)c(CO)oc2c1
|
|
| InChI |
InChI=1S/C12H12O6/c1-17-6-2-8(15)11-9(3-6)18-10(5-14)7(4-13)12(11)16/h2-3,13-15H,4-5H2,1H3
|
|
| InChIKey |
XTIFCOOLPDEOIS-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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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: | 252.22 | ALogp: | 0.5 |
| HBD: | 3 | HBA: | 6 |
| Rotatable Bonds: | 3 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 100.1 | Aromatic Rings: | 2 |
| Heavy Atoms: | 18 | QED Weighted: | 0.75 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -5.011 | MDCK Permeability: | 0.00001980 |
| Pgp-inhibitor: | 0.001 | Pgp-substrate: | 0.811 |
| Human Intestinal Absorption (HIA): | 0.107 | 20% Bioavailability (F20%): | 0.016 |
| 30% Bioavailability (F30%): | 0.889 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.03 | Plasma Protein Binding (PPB): | 67.53% |
| Volume Distribution (VD): | 1.018 | Fu: | 42.04% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.853 | CYP1A2-substrate: | 0.868 |
| CYP2C19-inhibitor: | 0.026 | CYP2C19-substrate: | 0.164 |
| CYP2C9-inhibitor: | 0.024 | CYP2C9-substrate: | 0.703 |
| CYP2D6-inhibitor: | 0.045 | CYP2D6-substrate: | 0.568 |
| CYP3A4-inhibitor: | 0.034 | CYP3A4-substrate: | 0.169 |
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ADMET: Excretion
| Clearance (CL): | 4.758 | Half-life (T1/2): | 0.952 |
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ADMET: Toxicity
| hERG Blockers: | 0.005 | Human Hepatotoxicity (H-HT): | 0.789 |
| Drug-inuced Liver Injury (DILI): | 0.937 | AMES Toxicity: | 0.558 |
| Rat Oral Acute Toxicity: | 0.045 | Maximum Recommended Daily Dose: | 0.025 |
| Skin Sensitization: | 0.268 | Carcinogencity: | 0.03 |
| Eye Corrosion: | 0.004 | Eye Irritation: | 0.115 |
| Respiratory Toxicity: | 0.155 |
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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 | ||
| ENC002335 |  |
0.727 | D0K8KX |  |
0.313 | ||
| ENC005903 |  |
0.582 | D04AIT |  |
0.289 | ||
| ENC001636 |  |
0.559 | D06GCK |  |
0.283 | ||
| ENC005904 |  |
0.559 | D07MUN |  |
0.281 | ||
| ENC002878 |  |
0.538 | D07MGA |  |
0.264 | ||
| ENC002942 |  |
0.532 | D0YH0N |  |
0.250 | ||
| ENC003860 |  |
0.500 | D04UTT |  |
0.245 | ||
| ENC005647 |  |
0.493 | D0Z3DY |  |
0.236 | ||
| ENC006026 |  |
0.493 | D0G4KG |  |
0.229 | ||
| ENC002879 |  |
0.492 | D0TC7C |  |
0.222 | ||