NPs Basic Information
|
Name |
(+)-Asperteretone E
|
| Molecular Formula | C23H22O6 | |
| IUPAC Name* |
3-[4-hydroxy-3-(3-methylbut-2-enyl)benzoyl]-4-(4-hydroxyphenyl)-2-methoxy-2H-furan-5-one
|
|
| SMILES |
COC1OC(=O)C(c2ccc(O)cc2)=C1C(=O)c1ccc(O)c(CC=C(C)C)c1
|
|
| InChI |
InChI=1S/C23H22O6/c1-13(2)4-5-15-12-16(8-11-18(15)25)21(26)20-19(22(27)29-23(20)28-3)14-6-9-17(24)10-7-14/h4,6-12,23-25H,5H2,1-3H3/t23-/m0/s1
|
|
| InChIKey |
INHYMWNMRCHFNR-QHCPKHFHSA-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: | 394.42 | ALogp: | 3.8 |
| HBD: | 2 | HBA: | 6 |
| Rotatable Bonds: | 6 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 93.1 | Aromatic Rings: | 3 |
| Heavy Atoms: | 29 | QED Weighted: | 0.427 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.723 | MDCK Permeability: | 0.00001370 |
| Pgp-inhibitor: | 0.004 | Pgp-substrate: | 0.006 |
| Human Intestinal Absorption (HIA): | 0.013 | 20% Bioavailability (F20%): | 0.005 |
| 30% Bioavailability (F30%): | 0.125 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.008 | Plasma Protein Binding (PPB): | 100.86% |
| Volume Distribution (VD): | 0.463 | Fu: | 1.16% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.904 | CYP1A2-substrate: | 0.129 |
| CYP2C19-inhibitor: | 0.795 | CYP2C19-substrate: | 0.052 |
| CYP2C9-inhibitor: | 0.753 | CYP2C9-substrate: | 0.858 |
| CYP2D6-inhibitor: | 0.598 | CYP2D6-substrate: | 0.422 |
| CYP3A4-inhibitor: | 0.46 | CYP3A4-substrate: | 0.16 |
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ADMET: Excretion
| Clearance (CL): | 11.307 | Half-life (T1/2): | 0.418 |
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ADMET: Toxicity
| hERG Blockers: | 0.008 | Human Hepatotoxicity (H-HT): | 0.833 |
| Drug-inuced Liver Injury (DILI): | 0.984 | AMES Toxicity: | 0.038 |
| Rat Oral Acute Toxicity: | 0.181 | Maximum Recommended Daily Dose: | 0.03 |
| Skin Sensitization: | 0.223 | Carcinogencity: | 0.469 |
| Eye Corrosion: | 0.003 | Eye Irritation: | 0.162 |
| Respiratory Toxicity: | 0.23 |
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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 | ||
 |
D0Q0PR |  |
0.372 | ||||
|
D0Y2NE |  |
0.308 | ||||
|
D09ZQN |  |
0.308 | ||||
|
D01XBA |  |
0.297 | ||||
|
D0R1RS |  |
0.296 | ||||
|
D0Y7PG |  |
0.288 | ||||
|
D0J7RK |  |
0.279 | ||||
|
D06TJJ |  |
0.277 | ||||
|
D0U1OM |  |
0.274 | ||||
|
D0Q9ON |  |
0.272 | ||||