NPs Basic Information
|
Name |
aspulvinone P
|
| Molecular Formula | C19H16O7 | |
| IUPAC Name* |
4-hydroxy-5-[(4-hydroxy-3,5-dimethoxyphenyl)methylidene]-3-(4-hydroxyphenyl)furan-2-one
|
|
| SMILES |
COc1cc(C=C2OC(=O)C(c3ccc(O)cc3)=C2O)cc(OC)c1O
|
|
| InChI |
InChI=1S/C19H16O7/c1-24-13-7-10(8-14(25-2)17(13)21)9-15-18(22)16(19(23)26-15)11-3-5-12(20)6-4-11/h3-9,20-22H,1-2H3/b15-9-
|
|
| InChIKey |
CFVIAGUROIZONN-DHDCSXOGSA-N
|
|
| Synonyms |
NA
|
|
| CAS | NA | |
| PubChem CID | NA | |
| ChEMBL ID | NA |
*Note: the IUPAC Name was calculated by STOUT. Reference: PMID:33906675.
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: | 356.33 | ALogp: | 3.0 |
| HBD: | 3 | HBA: | 7 |
| Rotatable Bonds: | 4 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 105.5 | Aromatic Rings: | 3 |
| Heavy Atoms: | 26 | QED Weighted: | 0.716 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.886 | MDCK Permeability: | 0.00002030 |
| Pgp-inhibitor: | 0.145 | Pgp-substrate: | 0.007 |
| Human Intestinal Absorption (HIA): | 0.016 | 20% Bioavailability (F20%): | 0.993 |
| 30% Bioavailability (F30%): | 0.811 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.077 | Plasma Protein Binding (PPB): | 94.68% |
| Volume Distribution (VD): | 0.63 | Fu: | 6.00% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.36 | CYP1A2-substrate: | 0.777 |
| CYP2C19-inhibitor: | 0.29 | CYP2C19-substrate: | 0.319 |
| CYP2C9-inhibitor: | 0.492 | CYP2C9-substrate: | 0.877 |
| CYP2D6-inhibitor: | 0.036 | CYP2D6-substrate: | 0.347 |
| CYP3A4-inhibitor: | 0.606 | CYP3A4-substrate: | 0.466 |
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ADMET: Excretion
| Clearance (CL): | 7.503 | Half-life (T1/2): | 0.83 |
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ADMET: Toxicity
| hERG Blockers: | 0.014 | Human Hepatotoxicity (H-HT): | 0.234 |
| Drug-inuced Liver Injury (DILI): | 0.577 | AMES Toxicity: | 0.029 |
| Rat Oral Acute Toxicity: | 0.578 | Maximum Recommended Daily Dose: | 0.567 |
| Skin Sensitization: | 0.393 | Carcinogencity: | 0.101 |
| Eye Corrosion: | 0.003 | Eye Irritation: | 0.213 |
| Respiratory Toxicity: | 0.317 |
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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 | ||
| ENC003492 |  |
0.808 | D06GCK |  |
0.410 | ||
| ENC005410 |  |
0.716 | D0Q9ON |  |
0.343 | ||
| ENC003373 |  |
0.600 | D07MGA |  |
0.330 | ||
| ENC002800 |  |
0.576 | D0K8KX |  |
0.320 | ||
| ENC005039 |  |
0.469 | D04AIT |  |
0.313 | ||
| ENC002475 |  |
0.465 | D0E6OC |  |
0.311 | ||
| ENC001573 |  |
0.462 | D06TJJ |  |
0.297 | ||
| ENC000826 |  |
0.449 | D0AZ8C |  |
0.288 | ||
| ENC001771 |  |
0.440 | D0NJ3V |  |
0.277 | ||
| ENC002452 |  |
0.435 | D0W7JZ |  |
0.273 | ||