NPs Basic Information
|
Name |
aurovertin U
|
| Molecular Formula | C23H30O7 | |
| IUPAC Name* |
6-[6-(4,8-dihydroxy-1,3,5,7-tetramethyl-2,6-dioxabicyclo[3.2.1]octan-3-yl)hexa-1,3,5-trienyl]-4-methoxy-5-methylpyran-2-one
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|
| SMILES |
COc1cc(=O)oc(C=CC=CC=CC2(C)OC3(C)C(C)OC(C)(C2O)C3O)c1C
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|
| InChI |
InChI=1S/C23H30O7/c1-14-16(28-18(24)13-17(14)27-6)11-9-7-8-10-12-21(3)19(25)23(5)20(26)22(4,30-21)15(2)29-23/h7-13,15,19-20,25-26H,1-6H3/b8-7+,11-9+,12-10+/t15-,19+,20?,21+,22-,23+/m1/s1
|
|
| InChIKey |
BHMIDMOHWXULQB-QYKKEGJWSA-N
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|
| Synonyms |
NA
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|
| 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: | 418.49 | ALogp: | 2.5 |
| HBD: | 2 | HBA: | 7 |
| Rotatable Bonds: | 5 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 98.4 | Aromatic Rings: | 3 |
| Heavy Atoms: | 30 | QED Weighted: | 0.708 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.917 | MDCK Permeability: | 0.00001510 |
| Pgp-inhibitor: | 0.99 | Pgp-substrate: | 0.89 |
| Human Intestinal Absorption (HIA): | 0.077 | 20% Bioavailability (F20%): | 0.152 |
| 30% Bioavailability (F30%): | 0.994 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.235 | Plasma Protein Binding (PPB): | 82.05% |
| Volume Distribution (VD): | 2.272 | Fu: | 8.90% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.021 | CYP1A2-substrate: | 0.864 |
| CYP2C19-inhibitor: | 0.024 | CYP2C19-substrate: | 0.842 |
| CYP2C9-inhibitor: | 0.029 | CYP2C9-substrate: | 0.075 |
| CYP2D6-inhibitor: | 0.017 | CYP2D6-substrate: | 0.677 |
| CYP3A4-inhibitor: | 0.458 | CYP3A4-substrate: | 0.376 |
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ADMET: Excretion
| Clearance (CL): | 9.906 | Half-life (T1/2): | 0.596 |
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ADMET: Toxicity
| hERG Blockers: | 0.842 | Human Hepatotoxicity (H-HT): | 0.984 |
| Drug-inuced Liver Injury (DILI): | 0.868 | AMES Toxicity: | 0.449 |
| Rat Oral Acute Toxicity: | 0.981 | Maximum Recommended Daily Dose: | 0.925 |
| Skin Sensitization: | 0.463 | Carcinogencity: | 0.966 |
| Eye Corrosion: | 0.003 | Eye Irritation: | 0.006 |
| Respiratory Toxicity: | 0.967 |
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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 | ||
| ENC003144 |  |
0.705 | D05QDC |  |
0.261 | ||
| ENC005764 |  |
0.583 | D0B1IP |  |
0.238 | ||
| ENC005765 |  |
0.583 | D0FG6M |  |
0.211 | ||
| ENC001850 |  |
0.538 | D0W2EK |  |
0.207 | ||
| ENC005399 |  |
0.450 | D0E9KA |  |
0.199 | ||
| ENC005400 |  |
0.433 | D0Q0PR |  |
0.198 | ||
| ENC003443 |  |
0.395 | D02JNM |  |
0.181 | ||
| ENC005401 |  |
0.351 | D06TQZ |  |
0.180 | ||
| ENC001413 |  |
0.269 | D0Y2YP |  |
0.179 | ||
| ENC005632 |  |
0.260 | D02DGU |  |
0.176 | ||