NPs Basic Information
|
Name |
Fonsecinone B
|
| Molecular Formula | C32H28O11 | |
| IUPAC Name* |
7-(2,5-dihydroxy-6,8-dimethoxy-2-methyl-4-oxo-3H-benzo[g]chromen-10-yl)-5-hydroxy-6,8-dimethoxy-2-methylbenzo[g]chromen-4-one
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| SMILES |
CC1=CC(=O)C2=C(O1)C=C3C=C(C(=C(C3=C2O)OC)C4=C5C(=C(C6=C4C=C(C=C6OC)OC)O)C(=O)CC(O5)(C)O)OC
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| InChI |
InChI=1S/C32H28O11/c1-13-7-17(33)25-21(42-13)9-14-8-19(39-4)27(30(41-6)22(14)28(25)35)24-16-10-15(38-3)11-20(40-5)23(16)29(36)26-18(34)12-32(2,37)43-31(24)26/h7-11,35-37H,12H2,1-6H3
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| InChIKey |
AMDZXTMMLFPGSD-UHFFFAOYSA-N
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| Synonyms |
Fonsecinone B; 7T131EWT5D; 95152-76-4; (7,10'-Bi-4H-naphtho(2,3-b)pyran)-4,4'-dione, 2',3'-dihydro-2',5,5'-trihydroxy-6,6',8,8'-tetramethoxy-2,2'-dimethyl-; 2',3'-Dihydro-2',5,5'-trihydroxy-6,6',8,8'-tetramethoxy-2,2'-dimethyl(7,10'-bi-4H-naphtho(2,3-b)pyran)-4,4'-dione; UNII-7T131EWT5D; CHEBI:133758; DTXSID201317521; Q27896466; 2',5,5'-trihydroxy-6,6',8,8'-tetramethoxy-2,2'-dimethyl-2',3'-dihydro-4H,4'H-[7,10'-binaphtho[2,3-b]pyran]-4,4'-dione; 7-(2,5-dihydroxy-6,8-dimethoxy-2-methyl-4-oxo-3H-benzo[g]chromen-10-yl)-5-hydroxy-6,8-dimethoxy-2-methyl-benzo[g]chromen-4-one
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| CAS | 95152-76-4 | |
| PubChem CID | 101301306 | |
| 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: | 588.6 | ALogp: | 5.4 |
| HBD: | 3 | HBA: | 11 |
| Rotatable Bonds: | 5 | Lipinski's rule of five: | Rejected |
| Polar Surface Area: | 150.0 | Aromatic Rings: | 6 |
| Heavy Atoms: | 43 | QED Weighted: | 0.224 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -5.135 | MDCK Permeability: | 0.00002200 |
| Pgp-inhibitor: | 0.991 | Pgp-substrate: | 0.006 |
| Human Intestinal Absorption (HIA): | 0.311 | 20% Bioavailability (F20%): | 0.001 |
| 30% Bioavailability (F30%): | 0.006 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.002 | Plasma Protein Binding (PPB): | 68.37% |
| Volume Distribution (VD): | 0.592 | Fu: | 38.65% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.144 | CYP1A2-substrate: | 0.984 |
| CYP2C19-inhibitor: | 0.159 | CYP2C19-substrate: | 0.742 |
| CYP2C9-inhibitor: | 0.603 | CYP2C9-substrate: | 0.882 |
| CYP2D6-inhibitor: | 0.01 | CYP2D6-substrate: | 0.61 |
| CYP3A4-inhibitor: | 0.138 | CYP3A4-substrate: | 0.35 |
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ADMET: Excretion
| Clearance (CL): | 2.813 | Half-life (T1/2): | 0.121 |
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ADMET: Toxicity
| hERG Blockers: | 0.012 | Human Hepatotoxicity (H-HT): | 0.114 |
| Drug-inuced Liver Injury (DILI): | 0.964 | AMES Toxicity: | 0.117 |
| Rat Oral Acute Toxicity: | 0.08 | Maximum Recommended Daily Dose: | 0.293 |
| Skin Sensitization: | 0.093 | Carcinogencity: | 0.012 |
| Eye Corrosion: | 0.003 | Eye Irritation: | 0.087 |
| Respiratory Toxicity: | 0.075 |
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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 | ||
| ENC003048 |  |
0.873 | D06GCK |  |
0.375 | ||
| ENC000984 |  |
0.844 | D02LZB |  |
0.287 | ||
| ENC003508 |  |
0.835 | D09DHY |  |
0.286 | ||
| ENC005776 |  |
0.835 | D0C1SF |  |
0.271 | ||
| ENC005173 |  |
0.765 | D0G4KG |  |
0.267 | ||
| ENC005172 |  |
0.739 | D0V8HJ |  |
0.267 | ||
| ENC002884 |  |
0.739 | D0NJ3V |  |
0.260 | ||
| ENC000970 |  |
0.737 | D0D4HN |  |
0.253 | ||
| ENC001501 |  |
0.733 | D03RTK |  |
0.251 | ||
| ENC002093 |  |
0.733 | D0V6OA |  |
0.249 | ||