NPs Basic Information
|
Name |
Asperteretal C
|
| Molecular Formula | C22H24O6 | |
| IUPAC Name* |
2-hydroxy-4-[[4-hydroxy-3-(3-hydroxy-3-methylbutyl)phenyl]methyl]-3-(4-hydroxyphenyl)-2H-furan-5-one
|
|
| SMILES |
CC(C)(O)CCc1cc(CC2=C(c3ccc(O)cc3)C(O)OC2=O)ccc1O
|
|
| InChI |
InChI=1S/C22H24O6/c1-22(2,27)10-9-15-11-13(3-8-18(15)24)12-17-19(21(26)28-20(17)25)14-4-6-16(23)7-5-14/h3-8,11,21,23-24,26-27H,9-10,12H2,1-2H3/t21-/m1/s1
|
|
| InChIKey |
SSTXEHLSYVCZKR-OAQYLSRUSA-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: | 384.43 | ALogp: | 2.7 |
| HBD: | 4 | HBA: | 6 |
| Rotatable Bonds: | 6 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 107.2 | Aromatic Rings: | 3 |
| Heavy Atoms: | 28 | QED Weighted: | 0.568 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -5.233 | MDCK Permeability: | 0.00001450 |
| Pgp-inhibitor: | 0.001 | Pgp-substrate: | 0.014 |
| Human Intestinal Absorption (HIA): | 0.006 | 20% Bioavailability (F20%): | 0.007 |
| 30% Bioavailability (F30%): | 0.018 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.009 | Plasma Protein Binding (PPB): | 100.09% |
| Volume Distribution (VD): | 0.522 | Fu: | 0.83% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.271 | CYP1A2-substrate: | 0.095 |
| CYP2C19-inhibitor: | 0.11 | CYP2C19-substrate: | 0.05 |
| CYP2C9-inhibitor: | 0.548 | CYP2C9-substrate: | 0.883 |
| CYP2D6-inhibitor: | 0.333 | CYP2D6-substrate: | 0.462 |
| CYP3A4-inhibitor: | 0.089 | CYP3A4-substrate: | 0.194 |
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ADMET: Excretion
| Clearance (CL): | 10.389 | Half-life (T1/2): | 0.885 |
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ADMET: Toxicity
| hERG Blockers: | 0.006 | Human Hepatotoxicity (H-HT): | 0.149 |
| Drug-inuced Liver Injury (DILI): | 0.893 | AMES Toxicity: | 0.042 |
| Rat Oral Acute Toxicity: | 0.568 | Maximum Recommended Daily Dose: | 0.023 |
| Skin Sensitization: | 0.205 | Carcinogencity: | 0.171 |
| Eye Corrosion: | 0.003 | Eye Irritation: | 0.121 |
| Respiratory Toxicity: | 0.069 |
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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 | ||
| ENC002552 |  |
0.608 | D0J7RK |  |
0.363 | ||
| ENC003356 |  |
0.535 | D06KYN |  |
0.352 | ||
| ENC005358 |  |
0.514 | D0Q9ON |  |
0.315 | ||
| ENC004319 |  |
0.505 | D00LFB |  |
0.308 | ||
| ENC002711 |  |
0.482 | D04XEG |  |
0.302 | ||
| ENC002705 |  |
0.482 | D04AIT |  |
0.298 | ||
| ENC003497 |  |
0.470 | D0U3YB |  |
0.292 | ||
| ENC003493 |  |
0.470 | D06TJJ |  |
0.284 | ||
| ENC005357 |  |
0.448 | D00NJL |  |
0.282 | ||
| ENC002747 |  |
0.439 | D08DFX |  |
0.281 | ||