NPs Basic Information
|
Name |
Furaquinocin B
|
| Molecular Formula | C22H26O7 | |
| IUPAC Name* |
(2R,3S)-3-[(E,1R)-1,5-dihydroxy-4-methylpent-3-enyl]-4-hydroxy-7-methoxy-2,3,8-trimethyl-2H-benzo[g][1]benzofuran-6,9-dione
|
|
| SMILES |
C[C@@H]1[C@](C2=C(C=C3C(=C2O1)C(=O)C(=C(C3=O)OC)C)O)(C)[C@@H](C/C=C(\C)/CO)O
|
|
| InChI |
InChI=1S/C22H26O7/c1-10(9-23)6-7-15(25)22(4)12(3)29-21-16-13(8-14(24)17(21)22)19(27)20(28-5)11(2)18(16)26/h6,8,12,15,23-25H,7,9H2,1-5H3/b10-6+/t12-,15-,22-/m1/s1
|
|
| InChIKey |
FBOIBFWCHWNBOE-PLNKERHHSA-N
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|
| Synonyms |
Furaquinocin B; 125224-54-6; DTXSID801043766; Q43479949
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|
| CAS | 125224-54-6 | |
| PubChem CID | 11429552 | |
| 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: | 402.4 | ALogp: | 2.5 |
| HBD: | 3 | HBA: | 7 |
| Rotatable Bonds: | 5 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 113.0 | Aromatic Rings: | 3 |
| Heavy Atoms: | 29 | QED Weighted: | 0.648 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.929 | MDCK Permeability: | 0.00001080 |
| Pgp-inhibitor: | 0.385 | Pgp-substrate: | 0.226 |
| Human Intestinal Absorption (HIA): | 0.018 | 20% Bioavailability (F20%): | 0.006 |
| 30% Bioavailability (F30%): | 0.027 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.045 | Plasma Protein Binding (PPB): | 89.72% |
| Volume Distribution (VD): | 0.48 | Fu: | 5.72% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.915 | CYP1A2-substrate: | 0.79 |
| CYP2C19-inhibitor: | 0.578 | CYP2C19-substrate: | 0.203 |
| CYP2C9-inhibitor: | 0.646 | CYP2C9-substrate: | 0.478 |
| CYP2D6-inhibitor: | 0.935 | CYP2D6-substrate: | 0.09 |
| CYP3A4-inhibitor: | 0.68 | CYP3A4-substrate: | 0.211 |
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ADMET: Excretion
| Clearance (CL): | 8.179 | Half-life (T1/2): | 0.312 |
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ADMET: Toxicity
| hERG Blockers: | 0.014 | Human Hepatotoxicity (H-HT): | 0.192 |
| Drug-inuced Liver Injury (DILI): | 0.157 | AMES Toxicity: | 0.16 |
| Rat Oral Acute Toxicity: | 0.508 | Maximum Recommended Daily Dose: | 0.913 |
| Skin Sensitization: | 0.456 | Carcinogencity: | 0.059 |
| Eye Corrosion: | 0.003 | Eye Irritation: | 0.058 |
| Respiratory Toxicity: | 0.725 |
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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 | ||
| ENC002104 |  |
0.841 | D0WY9N |  |
0.241 | ||
| ENC002784 |  |
0.814 | D0B9EJ |  |
0.239 | ||
| ENC005156 |  |
0.368 | D0C9XJ |  |
0.236 | ||
| ENC006089 |  |
0.361 | D07VLY |  |
0.236 | ||
| ENC005159 |  |
0.354 | D0T5XN |  |
0.236 | ||
| ENC003047 |  |
0.353 | D0C1SF |  |
0.235 | ||
| ENC005551 |  |
0.347 | D01XWG |  |
0.233 | ||
| ENC003531 |  |
0.337 | D0Q0PR |  |
0.225 | ||
| ENC003141 |  |
0.324 | D0MM8N |  |
0.222 | ||
| ENC005550 |  |
0.314 | D07MGA |  |
0.221 | ||