NPs Basic Information
|
Name |
(-)-Gynuraone
|
| Molecular Formula | C10H10O4 | |
| IUPAC Name* |
(2R,3R)-3,5-dihydroxy-2-methyl-2,3-dihydrochromen-4-one
|
|
| SMILES |
C[C@@H]1[C@H](C(=O)C2=C(C=CC=C2O1)O)O
|
|
| InChI |
InChI=1S/C10H10O4/c1-5-9(12)10(13)8-6(11)3-2-4-7(8)14-5/h2-5,9,11-12H,1H3/t5-,9-/m1/s1
|
|
| InChIKey |
COBAEYCUCRUGRP-MLUIRONXSA-N
|
|
| Synonyms |
(-)-Gynuraone; CHEBI:68289; CHEMBL1765413; Q27136785; (2R,3R)-3,5-dihydroxy-2-methyl-2,3-dihydro-4H-chromen-4-one
|
|
| CAS | NA | |
| PubChem CID | 54582272 | |
| ChEMBL ID | CHEMBL1765413 |
*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: | 194.18 | ALogp: | 1.5 |
| HBD: | 2 | HBA: | 4 |
| Rotatable Bonds: | 0 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 66.8 | Aromatic Rings: | 2 |
| Heavy Atoms: | 14 | QED Weighted: | 0.649 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.91 | MDCK Permeability: | 0.00001260 |
| Pgp-inhibitor: | 0.003 | Pgp-substrate: | 0.001 |
| Human Intestinal Absorption (HIA): | 0.008 | 20% Bioavailability (F20%): | 0.003 |
| 30% Bioavailability (F30%): | 0.018 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.867 | Plasma Protein Binding (PPB): | 79.64% |
| Volume Distribution (VD): | 0.789 | Fu: | 16.44% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.731 | CYP1A2-substrate: | 0.619 |
| CYP2C19-inhibitor: | 0.104 | CYP2C19-substrate: | 0.45 |
| CYP2C9-inhibitor: | 0.049 | CYP2C9-substrate: | 0.73 |
| CYP2D6-inhibitor: | 0.673 | CYP2D6-substrate: | 0.576 |
| CYP3A4-inhibitor: | 0.094 | CYP3A4-substrate: | 0.192 |
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ADMET: Excretion
| Clearance (CL): | 7.765 | Half-life (T1/2): | 0.453 |
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ADMET: Toxicity
| hERG Blockers: | 0.01 | Human Hepatotoxicity (H-HT): | 0.079 |
| Drug-inuced Liver Injury (DILI): | 0.854 | AMES Toxicity: | 0.229 |
| Rat Oral Acute Toxicity: | 0.174 | Maximum Recommended Daily Dose: | 0.013 |
| Skin Sensitization: | 0.135 | Carcinogencity: | 0.735 |
| Eye Corrosion: | 0.004 | Eye Irritation: | 0.393 |
| Respiratory Toxicity: | 0.366 |
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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 | ||
| ENC005566 |  |
0.652 | D07HBX |  |
0.275 | ||
| ENC003003 |  |
0.652 | D0S0LZ |  |
0.271 | ||
| ENC002022 |  |
0.652 | D07MGA |  |
0.269 | ||
| ENC002629 |  |
0.652 | D0H1AR |  |
0.258 | ||
| ENC001992 |  |
0.652 | D0J2NK |  |
0.253 | ||
| ENC003296 |  |
0.652 | D0AZ8C |  |
0.248 | ||
| ENC005565 |  |
0.652 | D08NQZ |  |
0.245 | ||
| ENC002975 |  |
0.574 | D01WJL |  |
0.241 | ||
| ENC005856 |  |
0.574 | D0C4YC |  |
0.241 | ||
| ENC002885 |  |
0.566 | D0WE3O |  |
0.241 | ||