NPs Basic Information
|
Name |
Asperfuranoid A
|
| Molecular Formula | C15H22O4 | |
| IUPAC Name* |
(1R)-1-[(2R)-7-(hydroxymethyl)-2-(2-hydroxypropan-2-yl)-2,3-dihydro-1-benzofuran-6-yl]propan-1-ol
|
|
| SMILES |
CC[C@H](C1=C(C2=C(C[C@@H](O2)C(C)(C)O)C=C1)CO)O
|
|
| InChI |
InChI=1S/C15H22O4/c1-4-12(17)10-6-5-9-7-13(15(2,3)18)19-14(9)11(10)8-16/h5-6,12-13,16-18H,4,7-8H2,1-3H3/t12-,13-/m1/s1
|
|
| InChIKey |
ZIHZXANXJPKCTM-CHWSQXEVSA-N
|
|
| Synonyms |
Asperfuranoid A
|
|
| CAS | NA | |
| PubChem CID | 146683032 | |
| 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: | 266.33 | ALogp: | 1.1 |
| HBD: | 3 | HBA: | 4 |
| Rotatable Bonds: | 4 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 69.9 | Aromatic Rings: | 2 |
| Heavy Atoms: | 19 | QED Weighted: | 0.782 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.687 | MDCK Permeability: | 0.00000713 |
| Pgp-inhibitor: | 0.001 | Pgp-substrate: | 0.143 |
| Human Intestinal Absorption (HIA): | 0.006 | 20% Bioavailability (F20%): | 0.002 |
| 30% Bioavailability (F30%): | 0.002 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.404 | Plasma Protein Binding (PPB): | 51.44% |
| Volume Distribution (VD): | 0.864 | Fu: | 49.13% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.108 | CYP1A2-substrate: | 0.218 |
| CYP2C19-inhibitor: | 0.027 | CYP2C19-substrate: | 0.51 |
| CYP2C9-inhibitor: | 0.014 | CYP2C9-substrate: | 0.757 |
| CYP2D6-inhibitor: | 0.023 | CYP2D6-substrate: | 0.479 |
| CYP3A4-inhibitor: | 0.011 | CYP3A4-substrate: | 0.476 |
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ADMET: Excretion
| Clearance (CL): | 5.677 | Half-life (T1/2): | 0.85 |
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ADMET: Toxicity
| hERG Blockers: | 0.037 | Human Hepatotoxicity (H-HT): | 0.215 |
| Drug-inuced Liver Injury (DILI): | 0.036 | AMES Toxicity: | 0.146 |
| Rat Oral Acute Toxicity: | 0.688 | Maximum Recommended Daily Dose: | 0.964 |
| Skin Sensitization: | 0.312 | Carcinogencity: | 0.168 |
| Eye Corrosion: | 0.003 | Eye Irritation: | 0.042 |
| Respiratory Toxicity: | 0.038 |
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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 | ||
| ENC004088 |  |
0.729 | D02ZJI |  |
0.315 | ||
| ENC004985 |  |
0.613 | D0SS4P |  |
0.315 | ||
| ENC006084 |  |
0.538 | D0K5CB |  |
0.315 | ||
| ENC003153 |  |
0.382 | D05SHK |  |
0.276 | ||
| ENC002986 |  |
0.373 | D04UTT |  |
0.240 | ||
| ENC005448 |  |
0.345 | D0M8RC |  |
0.240 | ||
| ENC001982 |  |
0.319 | D08HUC |  |
0.231 | ||
| ENC003328 |  |
0.314 | D03SFU |  |
0.230 | ||
| ENC002504 |  |
0.313 | D0Z1WA |  |
0.227 | ||
| ENC006038 |  |
0.301 | D02XSA |  |
0.225 | ||