NPs Basic Information
|
Name |
Asperolide B
|
| Molecular Formula | C16H16O5 | |
| IUPAC Name* |
(1S,9R,12R,13R,15S,17R)-1,12-dimethyl-5,10,14-trioxapentacyclo[7.7.1.02,7.012,17.013,15]heptadeca-2,7-diene-4,11-dione
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|
| SMILES |
C[C@]12C[C@H]3[C@H](O3)[C@]4([C@@H]1[C@@H](C=C5C2=CC(=O)OC5)OC4=O)C
|
|
| InChI |
InChI=1S/C16H16O5/c1-15-5-10-13(20-10)16(2)12(15)9(21-14(16)18)3-7-6-19-11(17)4-8(7)15/h3-4,9-10,12-13H,5-6H2,1-2H3/t9-,10+,12-,13+,15-,16-/m1/s1
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|
| InChIKey |
YESVFYJUFXNDLO-AZPXEMHPSA-N
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|
| Synonyms |
Asperolide B
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|
| CAS | NA | |
| PubChem CID | 57331841 | |
| ChEMBL ID | CHEMBL2011692 |
*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: | 288.29 | ALogp: | 0.5 |
| HBD: | 0 | HBA: | 5 |
| Rotatable Bonds: | 0 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 65.1 | Aromatic Rings: | 5 |
| Heavy Atoms: | 21 | QED Weighted: | 0.5 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -5.303 | MDCK Permeability: | 0.00002470 |
| Pgp-inhibitor: | 0.959 | Pgp-substrate: | 0.094 |
| Human Intestinal Absorption (HIA): | 0.005 | 20% Bioavailability (F20%): | 0.998 |
| 30% Bioavailability (F30%): | 0.916 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.897 | Plasma Protein Binding (PPB): | 58.89% |
| Volume Distribution (VD): | 0.539 | Fu: | 60.87% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.038 | CYP1A2-substrate: | 0.36 |
| CYP2C19-inhibitor: | 0.026 | CYP2C19-substrate: | 0.704 |
| CYP2C9-inhibitor: | 0.024 | CYP2C9-substrate: | 0.034 |
| CYP2D6-inhibitor: | 0.002 | CYP2D6-substrate: | 0.051 |
| CYP3A4-inhibitor: | 0.158 | CYP3A4-substrate: | 0.667 |
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ADMET: Excretion
| Clearance (CL): | 13.255 | Half-life (T1/2): | 0.845 |
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ADMET: Toxicity
| hERG Blockers: | 0.002 | Human Hepatotoxicity (H-HT): | 0.091 |
| Drug-inuced Liver Injury (DILI): | 0.581 | AMES Toxicity: | 0.513 |
| Rat Oral Acute Toxicity: | 0.864 | Maximum Recommended Daily Dose: | 0.791 |
| Skin Sensitization: | 0.948 | Carcinogencity: | 0.657 |
| Eye Corrosion: | 0.968 | Eye Irritation: | 0.915 |
| Respiratory Toxicity: | 0.942 |
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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 | ||
| ENC002903 |  |
0.648 | D0G6AB |  |
0.274 | ||
| ENC000924 |  |
0.644 | D0D2VS |  |
0.250 | ||
| ENC001928 |  |
0.597 | D0K7LU |  |
0.241 | ||
| ENC005203 |  |
0.597 | D06AEO |  |
0.226 | ||
| ENC002394 |  |
0.597 | D0C7JF |  |
0.222 | ||
| ENC002850 |  |
0.560 | D04GJN |  |
0.221 | ||
| ENC003795 |  |
0.345 | D0G8BV |  |
0.218 | ||
| ENC003927 |  |
0.340 | D0A2AJ |  |
0.211 | ||
| ENC003323 |  |
0.322 | D0F1UL |  |
0.206 | ||
| ENC002931 |  |
0.318 | D0Z4ZT |  |
0.204 | ||