NPs Basic Information
|
Name |
Phomo-2,3-dihydrochromone
|
| Molecular Formula | C15H12O6 | |
| IUPAC Name* |
5-hydroxy-7-methoxy-3-(4-methyl-5-oxofuran-2-ylidene)chromen-4-one
|
|
| SMILES |
CC1=CC(=C2COC3=CC(=CC(=C3C2=O)O)OC)OC1=O
|
|
| InChI |
InChI=1S/C15H12O6/c1-7-3-11(21-15(7)18)9-6-20-12-5-8(19-2)4-10(16)13(12)14(9)17/h3-5,16H,6H2,1-2H3
|
|
| InChIKey |
AVUKMQFSADCLAL-UHFFFAOYSA-N
|
|
| Synonyms |
Phomo-2,3-dihydrochromone
|
|
| CAS | NA | |
| PubChem CID | 139585573 | |
| ChEMBL ID | NA |
*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: | 288.25 | ALogp: | 2.0 |
| HBD: | 1 | HBA: | 6 |
| Rotatable Bonds: | 1 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 82.1 | Aromatic Rings: | 3 |
| Heavy Atoms: | 21 | QED Weighted: | 0.631 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.744 | MDCK Permeability: | 0.00001310 |
| Pgp-inhibitor: | 0.005 | Pgp-substrate: | 0.097 |
| Human Intestinal Absorption (HIA): | 0.022 | 20% Bioavailability (F20%): | 0.005 |
| 30% Bioavailability (F30%): | 0.796 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.009 | Plasma Protein Binding (PPB): | 91.07% |
| Volume Distribution (VD): | 0.525 | Fu: | 9.61% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.955 | CYP1A2-substrate: | 0.864 |
| CYP2C19-inhibitor: | 0.122 | CYP2C19-substrate: | 0.06 |
| CYP2C9-inhibitor: | 0.618 | CYP2C9-substrate: | 0.821 |
| CYP2D6-inhibitor: | 0.656 | CYP2D6-substrate: | 0.708 |
| CYP3A4-inhibitor: | 0.4 | CYP3A4-substrate: | 0.111 |
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ADMET: Excretion
| Clearance (CL): | 4.497 | Half-life (T1/2): | 0.629 |
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ADMET: Toxicity
| hERG Blockers: | 0.013 | Human Hepatotoxicity (H-HT): | 0.236 |
| Drug-inuced Liver Injury (DILI): | 0.681 | AMES Toxicity: | 0.026 |
| Rat Oral Acute Toxicity: | 0.59 | Maximum Recommended Daily Dose: | 0.361 |
| Skin Sensitization: | 0.315 | Carcinogencity: | 0.427 |
| Eye Corrosion: | 0.023 | Eye Irritation: | 0.663 |
| Respiratory Toxicity: | 0.252 |
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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 | ||
| ENC000880 |  |
0.456 | D07MGA |  |
0.293 | ||
| ENC005111 |  |
0.436 | D0L1JW |  |
0.255 | ||
| ENC002089 |  |
0.430 | D04UTT |  |
0.248 | ||
| ENC000930 |  |
0.420 | D0G4KG |  |
0.247 | ||
| ENC002311 |  |
0.420 | D06GCK |  |
0.245 | ||
| ENC002171 |  |
0.420 | D0C1SF |  |
0.242 | ||
| ENC005227 |  |
0.420 | D0FA2O |  |
0.235 | ||
| ENC000362 |  |
0.420 | D0D4HN |  |
0.233 | ||
| ENC005309 |  |
0.418 | D04TDQ |  |
0.233 | ||
| ENC002517 |  |
0.415 | D02PMO |  |
0.231 | ||