NPs Basic Information
|
Name |
Asperfuranoid C
|
| Molecular Formula | C15H16O4 | |
| IUPAC Name* |
(2S)-2-(2-hydroxypropan-2-yl)-7-methyl-9H-furo[3,2-h]isochromen-3-one
|
|
| SMILES |
CC1=CC2=C(CO1)C3=C(C=C2)C(=O)[C@@H](O3)C(C)(C)O
|
|
| InChI |
InChI=1S/C15H16O4/c1-8-6-9-4-5-10-12(16)14(15(2,3)17)19-13(10)11(9)7-18-8/h4-6,14,17H,7H2,1-3H3/t14-/m1/s1
|
|
| InChIKey |
PLSQTUJEPJYODJ-CQSZACIVSA-N
|
|
| Synonyms |
Asperfuranoid C
|
|
| CAS | NA | |
| PubChem CID | 146683034 | |
| 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: | 260.28 | ALogp: | 2.4 |
| HBD: | 1 | HBA: | 4 |
| Rotatable Bonds: | 1 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 55.8 | Aromatic Rings: | 3 |
| Heavy Atoms: | 19 | QED Weighted: | 0.843 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.831 | MDCK Permeability: | 0.00001960 |
| Pgp-inhibitor: | 0.058 | Pgp-substrate: | 0.085 |
| Human Intestinal Absorption (HIA): | 0.023 | 20% Bioavailability (F20%): | 0.032 |
| 30% Bioavailability (F30%): | 0.004 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.038 | Plasma Protein Binding (PPB): | 89.99% |
| Volume Distribution (VD): | 1.316 | Fu: | 12.62% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.959 | CYP1A2-substrate: | 0.874 |
| CYP2C19-inhibitor: | 0.187 | CYP2C19-substrate: | 0.505 |
| CYP2C9-inhibitor: | 0.421 | CYP2C9-substrate: | 0.659 |
| CYP2D6-inhibitor: | 0.135 | CYP2D6-substrate: | 0.418 |
| CYP3A4-inhibitor: | 0.058 | CYP3A4-substrate: | 0.218 |
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ADMET: Excretion
| Clearance (CL): | 11.083 | Half-life (T1/2): | 0.779 |
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ADMET: Toxicity
| hERG Blockers: | 0.002 | Human Hepatotoxicity (H-HT): | 0.921 |
| Drug-inuced Liver Injury (DILI): | 0.979 | AMES Toxicity: | 0.74 |
| Rat Oral Acute Toxicity: | 0.952 | Maximum Recommended Daily Dose: | 0.498 |
| Skin Sensitization: | 0.635 | Carcinogencity: | 0.878 |
| Eye Corrosion: | 0.003 | Eye Irritation: | 0.05 |
| Respiratory Toxicity: | 0.895 |
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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 | ||
| ENC002641 |  |
0.545 | D0F7CS |  |
0.276 | ||
| ENC003772 |  |
0.325 | D04UTT |  |
0.238 | ||
| ENC004126 |  |
0.317 | D02XSA |  |
0.238 | ||
| ENC002244 |  |
0.297 | D00IUG |  |
0.236 | ||
| ENC002504 |  |
0.293 | D03GET |  |
0.222 | ||
| ENC002986 |  |
0.292 | D03GCJ |  |
0.222 | ||
| ENC001355 |  |
0.288 | D0FA2O |  |
0.207 | ||
| ENC006147 |  |
0.286 | D0G4KG |  |
0.207 | ||
| ENC005676 |  |
0.286 | D05VIX |  |
0.205 | ||
| ENC002309 |  |
0.286 | D07MGA |  |
0.202 | ||