NPs Basic Information
|
Name |
Botryochromone
|
| Molecular Formula | C18H18O5 | |
| IUPAC Name* |
6-[2-(furan-2-yl)propyl]-5-hydroxy-7-methoxy-2-methylchromen-4-one
|
|
| SMILES |
CC1=CC(=O)C2=C(C(=C(C=C2O1)OC)CC(C)C3=CC=CO3)O
|
|
| InChI |
InChI=1S/C18H18O5/c1-10(14-5-4-6-22-14)7-12-15(21-3)9-16-17(18(12)20)13(19)8-11(2)23-16/h4-6,8-10,20H,7H2,1-3H3
|
|
| InChIKey |
DUIOOHYZYJNWOT-UHFFFAOYSA-N
|
|
| Synonyms |
Botryochromone; CHEMBL4441827
|
|
| CAS | NA | |
| PubChem CID | 139591695 | |
| ChEMBL ID | CHEMBL4441827 |
*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: | 314.3 | ALogp: | 3.7 |
| HBD: | 1 | HBA: | 5 |
| Rotatable Bonds: | 4 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 68.9 | Aromatic Rings: | 3 |
| Heavy Atoms: | 23 | QED Weighted: | 0.77 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.763 | MDCK Permeability: | 0.00001490 |
| Pgp-inhibitor: | 0.021 | Pgp-substrate: | 0.235 |
| Human Intestinal Absorption (HIA): | 0.007 | 20% Bioavailability (F20%): | 0.006 |
| 30% Bioavailability (F30%): | 0.856 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.019 | Plasma Protein Binding (PPB): | 94.51% |
| Volume Distribution (VD): | 0.454 | Fu: | 6.21% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.902 | CYP1A2-substrate: | 0.96 |
| CYP2C19-inhibitor: | 0.928 | CYP2C19-substrate: | 0.556 |
| CYP2C9-inhibitor: | 0.902 | CYP2C9-substrate: | 0.927 |
| CYP2D6-inhibitor: | 0.334 | CYP2D6-substrate: | 0.89 |
| CYP3A4-inhibitor: | 0.47 | CYP3A4-substrate: | 0.706 |
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ADMET: Excretion
| Clearance (CL): | 6.25 | Half-life (T1/2): | 0.533 |
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ADMET: Toxicity
| hERG Blockers: | 0.013 | Human Hepatotoxicity (H-HT): | 0.307 |
| Drug-inuced Liver Injury (DILI): | 0.502 | AMES Toxicity: | 0.101 |
| Rat Oral Acute Toxicity: | 0.538 | Maximum Recommended Daily Dose: | 0.322 |
| Skin Sensitization: | 0.515 | Carcinogencity: | 0.514 |
| Eye Corrosion: | 0.003 | Eye Irritation: | 0.439 |
| Respiratory Toxicity: | 0.74 |
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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 | ||
| ENC004732 |  |
0.594 | D0G4KG |  |
0.393 | ||
| ENC002207 |  |
0.594 | D06GCK |  |
0.385 | ||
| ENC001417 |  |
0.592 | D04AIT |  |
0.284 | ||
| ENC001495 |  |
0.551 | D08SKH |  |
0.279 | ||
| ENC000962 |  |
0.488 | D0FA2O |  |
0.276 | ||
| ENC002186 |  |
0.472 | D07MGA |  |
0.276 | ||
| ENC006031 |  |
0.446 | D0K8KX |  |
0.265 | ||
| ENC001518 |  |
0.425 | D0QD1G |  |
0.265 | ||
| ENC005716 |  |
0.419 | D0Z3DY |  |
0.263 | ||
| ENC005717 |  |
0.419 | D0O6KE |  |
0.262 | ||