NPs Basic Information
|
Name |
guhypoxylonol D
|
| Molecular Formula | C25H30O9 | |
| IUPAC Name* |
methyl2-[2-[3-[2,4-dihydroxy-6-(2-methoxy-2-oxoethyl)-3,5-dimethylphenyl]-2-oxopropyl]-3,5-dihydroxy-4,6-dimethylphenyl]acetate
|
|
| SMILES |
COC(=O)Cc1c(C)c(O)c(C)c(O)c1CC(=O)Cc1c(O)c(C)c(O)c(C)c1CC(=O)OC
|
|
| InChI |
InChI=1S/C25H30O9/c1-11-16(9-20(27)33-5)18(24(31)13(3)22(11)29)7-15(26)8-19-17(10-21(28)34-6)12(2)23(30)14(4)25(19)32/h29-32H,7-10H2,1-6H3
|
|
| InChIKey |
ZVNBZJVDICDWFB-UHFFFAOYSA-N
|
|
| Synonyms |
NA
|
|
| CAS | NA | |
| PubChem CID | NA | |
| ChEMBL ID | NA |
*Note: the IUPAC Name was calculated by STOUT. Reference: PMID:33906675.
Chemical Classification: |
|
|
|---|
——————————————————————————————————————————
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: | 474.51 | ALogp: | 2.5 |
| HBD: | 4 | HBA: | 9 |
| Rotatable Bonds: | 8 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 150.6 | Aromatic Rings: | 2 |
| Heavy Atoms: | 34 | QED Weighted: | 0.422 |
——————————————————————————————————————————
NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -5.882 | MDCK Permeability: | 0.00001150 |
| Pgp-inhibitor: | 0.738 | Pgp-substrate: | 0.997 |
| Human Intestinal Absorption (HIA): | 0.191 | 20% Bioavailability (F20%): | 0.969 |
| 30% Bioavailability (F30%): | 0.043 |
——————————————————————————————————————————
ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.006 | Plasma Protein Binding (PPB): | 92.60% |
| Volume Distribution (VD): | 0.596 | Fu: | 9.03% |
——————————————————————————————————————————
ADMET: Metabolism
| CYP1A2-inhibitor: | 0.015 | CYP1A2-substrate: | 0.711 |
| CYP2C19-inhibitor: | 0.027 | CYP2C19-substrate: | 0.332 |
| CYP2C9-inhibitor: | 0.292 | CYP2C9-substrate: | 0.918 |
| CYP2D6-inhibitor: | 0.004 | CYP2D6-substrate: | 0.188 |
| CYP3A4-inhibitor: | 0.122 | CYP3A4-substrate: | 0.746 |
——————————————————————————————————————————
ADMET: Excretion
| Clearance (CL): | 14.077 | Half-life (T1/2): | 0.975 |
——————————————————————————————————————————
ADMET: Toxicity
| hERG Blockers: | 0.082 | Human Hepatotoxicity (H-HT): | 0.69 |
| Drug-inuced Liver Injury (DILI): | 0.907 | AMES Toxicity: | 0.039 |
| Rat Oral Acute Toxicity: | 0.023 | Maximum Recommended Daily Dose: | 0.048 |
| Skin Sensitization: | 0.799 | Carcinogencity: | 0.018 |
| Eye Corrosion: | 0.003 | Eye Irritation: | 0.445 |
| Respiratory Toxicity: | 0.033 |
——————————————————————————————————————————
*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 | ||
| ENC004141 |  |
0.350 | D0WY9N |  |
0.341 | ||
| ENC000992 |  |
0.338 | D0I3XG |  |
0.257 | ||
| ENC002078 |  |
0.326 | D04WJO |  |
0.230 | ||
| ENC002085 |  |
0.322 | D0FR9L |  |
0.215 | ||
| ENC003651 |  |
0.321 | D09ELP |  |
0.214 | ||
| ENC003695 |  |
0.316 | D0Q0PR |  |
0.209 | ||
| ENC004140 |  |
0.315 | D07IPB |  |
0.207 | ||
| ENC005301 |  |
0.313 | D0FX2Q |  |
0.207 | ||
| ENC004805 |  |
0.312 | D0G4OD |  |
0.199 | ||
| ENC003680 |  |
0.312 | D06XZW |  |
0.199 | ||