NPs Basic Information
|
Name |
isotalaroflavone
|
| Molecular Formula | C14H12O6 | |
| IUPAC Name* |
2',7-dihydroxy-5-methoxy-3'-methylspiro[2-benzofuran-3,4'-cyclopent-2-ene]-1,1'-dione
|
|
| SMILES |
COc1cc(O)c2c(c1)C1(CC(=O)C(O)=C1C)OC2=O
|
|
| InChI |
InChI=1S/C14H12O6/c1-6-12(17)10(16)5-14(6)8-3-7(19-2)4-9(15)11(8)13(18)20-14/h3-4,15,17H,5H2,1-2H3
|
|
| InChIKey |
AVUOLDIJNVHWNL-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: | 276.24 | ALogp: | 1.6 |
| HBD: | 2 | HBA: | 6 |
| Rotatable Bonds: | 1 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 93.1 | Aromatic Rings: | 3 |
| Heavy Atoms: | 20 | QED Weighted: | 0.763 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.788 | MDCK Permeability: | 0.00002210 |
| Pgp-inhibitor: | 0.011 | Pgp-substrate: | 0 |
| Human Intestinal Absorption (HIA): | 0.067 | 20% Bioavailability (F20%): | 0.049 |
| 30% Bioavailability (F30%): | 0.76 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.109 | Plasma Protein Binding (PPB): | 78.97% |
| Volume Distribution (VD): | 0.521 | Fu: | 11.36% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.796 | CYP1A2-substrate: | 0.75 |
| CYP2C19-inhibitor: | 0.333 | CYP2C19-substrate: | 0.418 |
| CYP2C9-inhibitor: | 0.225 | CYP2C9-substrate: | 0.627 |
| CYP2D6-inhibitor: | 0.104 | CYP2D6-substrate: | 0.294 |
| CYP3A4-inhibitor: | 0.555 | CYP3A4-substrate: | 0.245 |
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ADMET: Excretion
| Clearance (CL): | 11.229 | Half-life (T1/2): | 0.372 |
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ADMET: Toxicity
| hERG Blockers: | 0.014 | Human Hepatotoxicity (H-HT): | 0.1 |
| Drug-inuced Liver Injury (DILI): | 0.541 | AMES Toxicity: | 0.176 |
| Rat Oral Acute Toxicity: | 0.156 | Maximum Recommended Daily Dose: | 0.238 |
| Skin Sensitization: | 0.463 | Carcinogencity: | 0.06 |
| Eye Corrosion: | 0.006 | Eye Irritation: | 0.803 |
| Respiratory Toxicity: | 0.364 |
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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 | ||
| ENC005309 |  |
0.636 | D07MGA |  |
0.322 | ||
| ENC004824 |  |
0.521 | D0C1SF |  |
0.266 | ||
| ENC003953 |  |
0.521 | D06GCK |  |
0.255 | ||
| ENC003954 |  |
0.521 | D04UTT |  |
0.234 | ||
| ENC005307 |  |
0.506 | D08NQZ |  |
0.232 | ||
| ENC002311 |  |
0.500 | D0G4KG |  |
0.230 | ||
| ENC003022 |  |
0.493 | D02PMO |  |
0.228 | ||
| ENC002837 |  |
0.487 | D0Z4XW |  |
0.226 | ||
| ENC002171 |  |
0.480 | D06TJJ |  |
0.223 | ||
| ENC004130 |  |
0.479 | D0R9WP |  |
0.221 | ||