NPs Basic Information
|
Name |
Aspernolide H
|
| Molecular Formula | C25H28O9 | |
| IUPAC Name* |
methyl (2R)-2-[[3-[(2R)-2,3-dihydroxy-3-methylbutyl]-4-hydroxyphenyl]methyl]-3-(4-hydroxyphenyl)-4-methoxy-5-oxofuran-2-carboxylate
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|
| SMILES |
CC(C)([C@@H](CC1=C(C=CC(=C1)C[C@@]2(C(=C(C(=O)O2)OC)C3=CC=C(C=C3)O)C(=O)OC)O)O)O
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|
| InChI |
InChI=1S/C25H28O9/c1-24(2,31)19(28)12-16-11-14(5-10-18(16)27)13-25(23(30)33-4)20(21(32-3)22(29)34-25)15-6-8-17(26)9-7-15/h5-11,19,26-28,31H,12-13H2,1-4H3/t19-,25-/m1/s1
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|
| InChIKey |
DOBNLAOKYKLRPS-KBMIEXCESA-N
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| Synonyms |
Aspernolide H; methyl (2R)-2-[[3-[(2R)-2,3-dihydroxy-3-methyl-butyl]-4-hydroxy-phenyl]methyl]-3-(4-hydroxyphenyl)-4-methoxy-5-oxo-furan-2-carboxylate
|
|
| CAS | NA | |
| PubChem CID | 134816081 | |
| ChEMBL ID | NA |
*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: | 472.5 | ALogp: | 2.3 |
| HBD: | 4 | HBA: | 9 |
| Rotatable Bonds: | 9 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 143.0 | Aromatic Rings: | 3 |
| Heavy Atoms: | 34 | QED Weighted: | 0.426 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -5.305 | MDCK Permeability: | 0.00001170 |
| Pgp-inhibitor: | 0.01 | Pgp-substrate: | 0.048 |
| Human Intestinal Absorption (HIA): | 0.217 | 20% Bioavailability (F20%): | 0.969 |
| 30% Bioavailability (F30%): | 0.983 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.155 | Plasma Protein Binding (PPB): | 95.87% |
| Volume Distribution (VD): | 0.439 | Fu: | 2.67% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.402 | CYP1A2-substrate: | 0.5 |
| CYP2C19-inhibitor: | 0.855 | CYP2C19-substrate: | 0.266 |
| CYP2C9-inhibitor: | 0.9 | CYP2C9-substrate: | 0.88 |
| CYP2D6-inhibitor: | 0.852 | CYP2D6-substrate: | 0.3 |
| CYP3A4-inhibitor: | 0.905 | CYP3A4-substrate: | 0.615 |
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ADMET: Excretion
| Clearance (CL): | 8.378 | Half-life (T1/2): | 0.883 |
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ADMET: Toxicity
| hERG Blockers: | 0.037 | Human Hepatotoxicity (H-HT): | 0.443 |
| Drug-inuced Liver Injury (DILI): | 0.93 | AMES Toxicity: | 0.049 |
| Rat Oral Acute Toxicity: | 0.235 | Maximum Recommended Daily Dose: | 0.894 |
| Skin Sensitization: | 0.056 | Carcinogencity: | 0.042 |
| Eye Corrosion: | 0.003 | Eye Irritation: | 0.013 |
| Respiratory Toxicity: | 0.017 |
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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 | ||
 |
D0Q9ON |  |
0.331 | ||||
|
D06KYN |  |
0.308 | ||||
|
D04UTT |  |
0.308 | ||||
|
D0J7RK |  |
0.305 | ||||
|
D04XEG |  |
0.297 | ||||
|
D04KJO |  |
0.296 | ||||
|
D0Q1IT |  |
0.296 | ||||
|
D0D1DI |  |
0.296 | ||||
|
D00LFB |  |
0.280 | ||||
|
D0U3YB |  |
0.277 | ||||