NPs Basic Information
|
Name |
Asperteretal B
|
| Molecular Formula | C23H22O7 | |
| IUPAC Name* |
2-hydroxy-4-[[4-hydroxy-3-(3-methylbut-2-enyl)phenyl]methyl]-3-(4-hydroxyphenyl)-5-oxofuran-2-carboxylicacid
|
|
| SMILES |
CC(C)=CCc1cc(CC2=C(c3ccc(O)cc3)C(O)(C(=O)O)OC2=O)ccc1O
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|
| InChI |
InChI=1S/C23H22O7/c1-13(2)3-5-16-11-14(4-10-19(16)25)12-18-20(15-6-8-17(24)9-7-15)23(29,22(27)28)30-21(18)26/h3-4,6-11,24-25,29H,5,12H2,1-2H3,(H,27,28)/t23-/m1/s1
|
|
| InChIKey |
YSNVKXYUWXTFHO-HSZRJFAPSA-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: | 410.42 | ALogp: | 2.9 |
| HBD: | 4 | HBA: | 6 |
| Rotatable Bonds: | 6 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 124.3 | Aromatic Rings: | 3 |
| Heavy Atoms: | 30 | QED Weighted: | 0.422 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -5.465 | MDCK Permeability: | 0.00001290 |
| Pgp-inhibitor: | 0 | Pgp-substrate: | 0.025 |
| Human Intestinal Absorption (HIA): | 0.009 | 20% Bioavailability (F20%): | 0.088 |
| 30% Bioavailability (F30%): | 0.004 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.076 | Plasma Protein Binding (PPB): | 99.74% |
| Volume Distribution (VD): | 0.425 | Fu: | 0.88% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.571 | CYP1A2-substrate: | 0.084 |
| CYP2C19-inhibitor: | 0.513 | CYP2C19-substrate: | 0.061 |
| CYP2C9-inhibitor: | 0.839 | CYP2C9-substrate: | 0.734 |
| CYP2D6-inhibitor: | 0.598 | CYP2D6-substrate: | 0.189 |
| CYP3A4-inhibitor: | 0.517 | CYP3A4-substrate: | 0.282 |
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ADMET: Excretion
| Clearance (CL): | 1.963 | Half-life (T1/2): | 0.942 |
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ADMET: Toxicity
| hERG Blockers: | 0.01 | Human Hepatotoxicity (H-HT): | 0.219 |
| Drug-inuced Liver Injury (DILI): | 0.983 | AMES Toxicity: | 0.009 |
| Rat Oral Acute Toxicity: | 0.505 | Maximum Recommended Daily Dose: | 0.049 |
| Skin Sensitization: | 0.272 | Carcinogencity: | 0.132 |
| Eye Corrosion: | 0.003 | Eye Irritation: | 0.105 |
| Respiratory Toxicity: | 0.052 |
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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 | ||
| ENC002729 |  |
0.670 | D0J7RK |  |
0.321 | ||
| ENC000875 |  |
0.670 | D0Q0PR |  |
0.314 | ||
| ENC005357 |  |
0.635 | D06KYN |  |
0.313 | ||
| ENC003113 |  |
0.635 | D06TJJ |  |
0.294 | ||
| ENC003356 |  |
0.619 | D0Y2NE |  |
0.290 | ||
| ENC003410 |  |
0.617 | D04XEG |  |
0.288 | ||
| ENC004319 |  |
0.616 | D04AIT |  |
0.284 | ||
| ENC005298 |  |
0.558 | D00LFB |  |
0.282 | ||
| ENC005297 |  |
0.558 | D0Z5IU |  |
0.280 | ||
| ENC005247 |  |
0.545 | D0U3YB |  |
0.279 | ||