NPs Basic Information
|
Name |
(5R,6S)-5-(hydroxymethyl)-6-methyl-5,6-dihydro-1H,3H-pyrano[3,4-c]pyran-1-one
|
| Molecular Formula | C10H12O4 | |
| IUPAC Name* |
5-(hydroxymethyl)-6-methyl-5,6-dihydro-3H-pyrano[3,4-c]pyran-1-one
|
|
| SMILES |
CC1OC=C2C(=O)OCC=C2C1CO
|
|
| InChI |
InChI=1S/C10H12O4/c1-6-8(4-11)7-2-3-13-10(12)9(7)5-14-6/h2,5-6,8,11H,3-4H2,1H3/t6-,8+/m0/s1
|
|
| InChIKey |
NBSLZWJIXPVCJN-POYBYMJQSA-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: | 196.2 | ALogp: | 0.4 |
| HBD: | 1 | HBA: | 4 |
| Rotatable Bonds: | 1 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 55.8 | Aromatic Rings: | 2 |
| Heavy Atoms: | 14 | QED Weighted: | 0.629 |
——————————————————————————————————————————
NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.572 | MDCK Permeability: | 0.00001300 |
| Pgp-inhibitor: | 0.002 | Pgp-substrate: | 0.001 |
| Human Intestinal Absorption (HIA): | 0.022 | 20% Bioavailability (F20%): | 0.979 |
| 30% Bioavailability (F30%): | 0.987 |
——————————————————————————————————————————
ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.865 | Plasma Protein Binding (PPB): | 31.68% |
| Volume Distribution (VD): | 1.142 | Fu: | 72.62% |
——————————————————————————————————————————
ADMET: Metabolism
| CYP1A2-inhibitor: | 0.789 | CYP1A2-substrate: | 0.467 |
| CYP2C19-inhibitor: | 0.075 | CYP2C19-substrate: | 0.413 |
| CYP2C9-inhibitor: | 0.031 | CYP2C9-substrate: | 0.08 |
| CYP2D6-inhibitor: | 0.273 | CYP2D6-substrate: | 0.18 |
| CYP3A4-inhibitor: | 0.093 | CYP3A4-substrate: | 0.376 |
——————————————————————————————————————————
ADMET: Excretion
| Clearance (CL): | 6.326 | Half-life (T1/2): | 0.836 |
——————————————————————————————————————————
ADMET: Toxicity
| hERG Blockers: | 0.029 | Human Hepatotoxicity (H-HT): | 0.809 |
| Drug-inuced Liver Injury (DILI): | 0.167 | AMES Toxicity: | 0.452 |
| Rat Oral Acute Toxicity: | 0.594 | Maximum Recommended Daily Dose: | 0.692 |
| Skin Sensitization: | 0.672 | Carcinogencity: | 0.96 |
| Eye Corrosion: | 0.003 | Eye Irritation: | 0.092 |
| Respiratory Toxicity: | 0.228 |
——————————————————————————————————————————
*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 | ||
| ENC000971 |  |
1.000 | D0Z8EX |  |
0.221 | ||
| ENC004851 |  |
1.000 | D0CL9S |  |
0.214 | ||
| ENC004819 |  |
1.000 | D07TQV |  |
0.209 | ||
| ENC006131 |  |
1.000 | D0Z9QR |  |
0.209 | ||
| ENC006132 |  |
1.000 | D06HLY |  |
0.209 | ||
| ENC006071 |  |
0.773 | D06FDR |  |
0.205 | ||
| ENC003769 |  |
0.718 | D0MM2L |  |
0.203 | ||
| ENC003974 |  |
0.718 | D0S9SD |  |
0.203 | ||
| ENC003686 |  |
0.718 | D0R2KF |  |
0.200 | ||
| ENC004850 |  |
0.718 | D0S0NK |  |
0.198 | ||