NPs Basic Information
|
Name |
Flavimycin A
|
| Molecular Formula | C18H18O9 | |
| IUPAC Name* |
(3S)-7-methyl-3-[(1R)-5,6,7-trihydroxy-4-methyl-1,3-dihydro-2-benzofuran-1-yl]-1,3-dihydro-2-benzofuran-1,4,5,6-tetrol
|
|
| SMILES |
CC1=C2CO[C@H](C2=C(C(=C1O)O)O)[C@@H]3C4=C(C(=C(C(=C4C(O3)O)C)O)O)O
|
|
| InChI |
InChI=1S/C18H18O9/c1-4-6-3-26-16(8(6)12(21)14(23)10(4)19)17-9-7(18(25)27-17)5(2)11(20)15(24)13(9)22/h16-25H,3H2,1-2H3/t16-,17+,18?/m1/s1
|
|
| InChIKey |
VJXHTAZAWHMKML-DVKDBIPTSA-N
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|
| Synonyms |
Flavimycin A; CHEMBL2012550; BDBM50379509
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|
| CAS | NA | |
| PubChem CID | 57345646 | |
| ChEMBL ID | CHEMBL2012550 |
*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: | 378.3 | ALogp: | 0.2 |
| HBD: | 7 | HBA: | 9 |
| Rotatable Bonds: | 1 | Lipinski's rule of five: | Rejected |
| Polar Surface Area: | 160.0 | Aromatic Rings: | 4 |
| Heavy Atoms: | 27 | QED Weighted: | 0.37 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -6.308 | MDCK Permeability: | 0.00000366 |
| Pgp-inhibitor: | 0.014 | Pgp-substrate: | 0.85 |
| Human Intestinal Absorption (HIA): | 0.936 | 20% Bioavailability (F20%): | 0.654 |
| 30% Bioavailability (F30%): | 0.999 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.013 | Plasma Protein Binding (PPB): | 97.12% |
| Volume Distribution (VD): | 0.546 | Fu: | 10.96% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.026 | CYP1A2-substrate: | 0.321 |
| CYP2C19-inhibitor: | 0.01 | CYP2C19-substrate: | 0.077 |
| CYP2C9-inhibitor: | 0.051 | CYP2C9-substrate: | 0.162 |
| CYP2D6-inhibitor: | 0.013 | CYP2D6-substrate: | 0.138 |
| CYP3A4-inhibitor: | 0.008 | CYP3A4-substrate: | 0.035 |
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ADMET: Excretion
| Clearance (CL): | 1.813 | Half-life (T1/2): | 0.92 |
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ADMET: Toxicity
| hERG Blockers: | 0.167 | Human Hepatotoxicity (H-HT): | 0.244 |
| Drug-inuced Liver Injury (DILI): | 0.66 | AMES Toxicity: | 0.355 |
| Rat Oral Acute Toxicity: | 0.034 | Maximum Recommended Daily Dose: | 0.576 |
| Skin Sensitization: | 0.967 | Carcinogencity: | 0.073 |
| Eye Corrosion: | 0.003 | Eye Irritation: | 0.907 |
| Respiratory Toxicity: | 0.027 |
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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 | ||
| ENC003996 |  |
0.490 | D07VLY |  |
0.211 | ||
| ENC003995 |  |
0.490 | D0C9XJ |  |
0.211 | ||
| ENC003994 |  |
0.490 | D01XWG |  |
0.207 | ||
| ENC002997 |  |
0.440 | D01XDL |  |
0.206 | ||
| ENC002948 |  |
0.440 | D0R9WP |  |
0.200 | ||
| ENC004923 |  |
0.391 | D0K8KX |  |
0.200 | ||
| ENC002123 |  |
0.356 | D0AZ8C |  |
0.197 | ||
| ENC004924 |  |
0.337 | D0WY9N |  |
0.194 | ||
| ENC004202 |  |
0.330 | D0FX2Q |  |
0.192 | ||
| ENC004969 |  |
0.326 | D07JHH |  |
0.188 | ||