NPs Basic Information
|
Name |
Asperfuranoid B
|
| Molecular Formula | C15H20O4 | |
| IUPAC Name* |
2-[(2R)-7-(hydroxymethyl)-6-[(1R)-1-hydroxyprop-2-enyl]-2,3-dihydro-1-benzofuran-2-yl]propan-2-ol
|
|
| SMILES |
CC(C)([C@H]1CC2=C(O1)C(=C(C=C2)[C@@H](C=C)O)CO)O
|
|
| InChI |
InChI=1S/C15H20O4/c1-4-12(17)10-6-5-9-7-13(15(2,3)18)19-14(9)11(10)8-16/h4-6,12-13,16-18H,1,7-8H2,2-3H3/t12-,13-/m1/s1
|
|
| InChIKey |
FZDUUBNBZKNAFZ-CHWSQXEVSA-N
|
|
| Synonyms |
Asperfuranoid B
|
|
| CAS | NA | |
| PubChem CID | 146683033 | |
| 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: | 264.32 | ALogp: | 1.0 |
| 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: | 0.727 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.808 | MDCK Permeability: | 0.00000856 |
| Pgp-inhibitor: | 0 | Pgp-substrate: | 0.042 |
| Human Intestinal Absorption (HIA): | 0.008 | 20% Bioavailability (F20%): | 0.005 |
| 30% Bioavailability (F30%): | 0.003 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.46 | Plasma Protein Binding (PPB): | 59.30% |
| Volume Distribution (VD): | 1.016 | Fu: | 38.74% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.078 | CYP1A2-substrate: | 0.209 |
| CYP2C19-inhibitor: | 0.026 | CYP2C19-substrate: | 0.615 |
| CYP2C9-inhibitor: | 0.015 | CYP2C9-substrate: | 0.757 |
| CYP2D6-inhibitor: | 0.027 | CYP2D6-substrate: | 0.529 |
| CYP3A4-inhibitor: | 0.025 | CYP3A4-substrate: | 0.451 |
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ADMET: Excretion
| Clearance (CL): | 3.343 | Half-life (T1/2): | 0.883 |
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ADMET: Toxicity
| hERG Blockers: | 0.031 | Human Hepatotoxicity (H-HT): | 0.112 |
| Drug-inuced Liver Injury (DILI): | 0.039 | AMES Toxicity: | 0.09 |
| Rat Oral Acute Toxicity: | 0.656 | Maximum Recommended Daily Dose: | 0.966 |
| Skin Sensitization: | 0.162 | Carcinogencity: | 0.295 |
| Eye Corrosion: | 0.003 | Eye Irritation: | 0.033 |
| Respiratory Toxicity: | 0.029 |
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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 | ||
| ENC004087 |  |
0.729 | D02ZJI |  |
0.263 | ||
| ENC004985 |  |
0.667 | D0SS4P |  |
0.263 | ||
| ENC006084 |  |
0.471 | D0K5CB |  |
0.263 | ||
| ENC002986 |  |
0.394 | D05SHK |  |
0.247 | ||
| ENC003153 |  |
0.382 | D0X3FX |  |
0.227 | ||
| ENC005448 |  |
0.329 | D02XSA |  |
0.225 | ||
| ENC002504 |  |
0.296 | D09SSC |  |
0.211 | ||
| ENC003964 |  |
0.286 | D06AWE |  |
0.208 | ||
| ENC003967 |  |
0.286 | D0H2JP |  |
0.208 | ||
| ENC003966 |  |
0.286 | D0M8RC |  |
0.208 | ||