NPs Basic Information
|
Name |
aspertubin A
|
| Molecular Formula | C13H14O6 | |
| IUPAC Name* |
methyl4-(3-acetyl-2,6-dihydroxyphenyl)-2-hydroxybut-3-enoate
|
|
| SMILES |
COC(=O)C(O)C=Cc1c(O)ccc(C(C)=O)c1O
|
|
| InChI |
InChI=1S/C13H14O6/c1-7(14)8-3-5-10(15)9(12(8)17)4-6-11(16)13(18)19-2/h3-6,11,15-17H,1-2H3/b6-4+/t11-/m1/s1
|
|
| InChIKey |
XWSULQZIRJPCHI-DUMNWFOQSA-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: | 266.25 | ALogp: | 0.8 |
| HBD: | 3 | HBA: | 6 |
| Rotatable Bonds: | 4 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 104.1 | Aromatic Rings: | 1 |
| Heavy Atoms: | 19 | QED Weighted: | 0.56 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.701 | MDCK Permeability: | 0.00001800 |
| Pgp-inhibitor: | 0.011 | Pgp-substrate: | 0.002 |
| Human Intestinal Absorption (HIA): | 0.091 | 20% Bioavailability (F20%): | 0.087 |
| 30% Bioavailability (F30%): | 0.103 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.266 | Plasma Protein Binding (PPB): | 84.63% |
| Volume Distribution (VD): | 0.391 | Fu: | 15.09% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.797 | CYP1A2-substrate: | 0.885 |
| CYP2C19-inhibitor: | 0.503 | CYP2C19-substrate: | 0.061 |
| CYP2C9-inhibitor: | 0.448 | CYP2C9-substrate: | 0.804 |
| CYP2D6-inhibitor: | 0.283 | CYP2D6-substrate: | 0.399 |
| CYP3A4-inhibitor: | 0.084 | CYP3A4-substrate: | 0.205 |
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ADMET: Excretion
| Clearance (CL): | 9.649 | Half-life (T1/2): | 0.92 |
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ADMET: Toxicity
| hERG Blockers: | 0.022 | Human Hepatotoxicity (H-HT): | 0.066 |
| Drug-inuced Liver Injury (DILI): | 0.281 | AMES Toxicity: | 0.346 |
| Rat Oral Acute Toxicity: | 0.021 | Maximum Recommended Daily Dose: | 0.018 |
| Skin Sensitization: | 0.416 | Carcinogencity: | 0.047 |
| Eye Corrosion: | 0.023 | Eye Irritation: | 0.58 |
| Respiratory Toxicity: | 0.087 |
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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 | ||
| ENC004221 |  |
0.544 | D0U0OT |  |
0.343 | ||
| ENC004220 |  |
0.544 | D0V9EN |  |
0.308 | ||
| ENC004218 |  |
0.461 | D0I3RO |  |
0.271 | ||
| ENC004219 |  |
0.423 | D08HVR |  |
0.261 | ||
| ENC004217 |  |
0.393 | D0C4YC |  |
0.254 | ||
| ENC000344 |  |
0.362 | D01WJL |  |
0.254 | ||
| ENC004206 |  |
0.355 | D0BA6T |  |
0.254 | ||
| ENC004507 |  |
0.342 | D00KRE |  |
0.250 | ||
| ENC004024 |  |
0.333 | D0GY5Z |  |
0.250 | ||
| ENC003237 |  |
0.324 | D0I8FI |  |
0.250 | ||