NPs Basic Information
|
Name |
aspulvinone Q
|
| Molecular Formula | C18H14O6 | |
| IUPAC Name* |
4-hydroxy-5-[(4-hydroxy-3-methoxyphenyl)methylidene]-3-(4-hydroxyphenyl)furan-2-one
|
|
| SMILES |
COc1cc(C=C2OC(=O)C(c3ccc(O)cc3)=C2O)ccc1O
|
|
| InChI |
InChI=1S/C18H14O6/c1-23-14-8-10(2-7-13(14)20)9-15-17(21)16(18(22)24-15)11-3-5-12(19)6-4-11/h2-9,19-21H,1H3/b15-9-
|
|
| InChIKey |
BTUICZZVRDNUHT-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: | 326.3 | ALogp: | 3.0 |
| HBD: | 3 | HBA: | 6 |
| Rotatable Bonds: | 3 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 96.2 | Aromatic Rings: | 3 |
| Heavy Atoms: | 24 | QED Weighted: | 0.743 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.941 | MDCK Permeability: | 0.00002020 |
| Pgp-inhibitor: | 0.045 | Pgp-substrate: | 0.005 |
| Human Intestinal Absorption (HIA): | 0.008 | 20% Bioavailability (F20%): | 0.993 |
| 30% Bioavailability (F30%): | 0.294 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.073 | Plasma Protein Binding (PPB): | 94.40% |
| Volume Distribution (VD): | 0.505 | Fu: | 5.92% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.685 | CYP1A2-substrate: | 0.455 |
| CYP2C19-inhibitor: | 0.582 | CYP2C19-substrate: | 0.094 |
| CYP2C9-inhibitor: | 0.645 | CYP2C9-substrate: | 0.93 |
| CYP2D6-inhibitor: | 0.126 | CYP2D6-substrate: | 0.445 |
| CYP3A4-inhibitor: | 0.789 | CYP3A4-substrate: | 0.329 |
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ADMET: Excretion
| Clearance (CL): | 7.926 | Half-life (T1/2): | 0.8 |
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ADMET: Toxicity
| hERG Blockers: | 0.018 | Human Hepatotoxicity (H-HT): | 0.148 |
| Drug-inuced Liver Injury (DILI): | 0.629 | AMES Toxicity: | 0.134 |
| Rat Oral Acute Toxicity: | 0.456 | Maximum Recommended Daily Dose: | 0.486 |
| Skin Sensitization: | 0.453 | Carcinogencity: | 0.216 |
| Eye Corrosion: | 0.004 | Eye Irritation: | 0.158 |
| Respiratory Toxicity: | 0.311 |
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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 | ||
| ENC003373 |  |
0.795 | D07MGA |  |
0.347 | ||
| ENC003492 |  |
0.766 | D04AIT |  |
0.344 | ||
| ENC005411 |  |
0.716 | D06TJJ |  |
0.337 | ||
| ENC002800 |  |
0.697 | D0AZ8C |  |
0.331 | ||
| ENC001557 |  |
0.488 | D0J7RK |  |
0.330 | ||
| ENC001573 |  |
0.471 | D0K8KX |  |
0.323 | ||
| ENC001848 |  |
0.471 | D06GCK |  |
0.320 | ||
| ENC003721 |  |
0.469 | D0Q9ON |  |
0.320 | ||
| ENC001771 |  |
0.465 | D06KYN |  |
0.307 | ||
| ENC005039 |  |
0.463 | D0E9CD |  |
0.293 | ||