NPs Basic Information
|
Name |
3-hydroxy-3-methyl-δ-lactone
|
| Molecular Formula | C6H10O3 | |
| IUPAC Name* |
4-hydroxy-4-methyloxan-2-one
|
|
| SMILES |
CC1(O)CCOC(=O)C1
|
|
| InChI |
InChI=1S/C6H10O3/c1-6(8)2-3-9-5(7)4-6/h8H,2-4H2,1H3
|
|
| InChIKey |
JYVXNLLUYHCIIH-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: | 130.14 | ALogp: | 0.1 |
| HBD: | 1 | HBA: | 3 |
| Rotatable Bonds: | 0 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 46.5 | Aromatic Rings: | 1 |
| Heavy Atoms: | 9 | QED Weighted: | 0.485 |
——————————————————————————————————————————
NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.572 | MDCK Permeability: | 0.00004360 |
| Pgp-inhibitor: | 0.004 | Pgp-substrate: | 0.001 |
| Human Intestinal Absorption (HIA): | 0.007 | 20% Bioavailability (F20%): | 0.011 |
| 30% Bioavailability (F30%): | 0.433 |
——————————————————————————————————————————
ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.953 | Plasma Protein Binding (PPB): | 13.34% |
| Volume Distribution (VD): | 0.518 | Fu: | 80.79% |
——————————————————————————————————————————
ADMET: Metabolism
| CYP1A2-inhibitor: | 0.055 | CYP1A2-substrate: | 0.666 |
| CYP2C19-inhibitor: | 0.053 | CYP2C19-substrate: | 0.767 |
| CYP2C9-inhibitor: | 0.011 | CYP2C9-substrate: | 0.184 |
| CYP2D6-inhibitor: | 0.005 | CYP2D6-substrate: | 0.162 |
| CYP3A4-inhibitor: | 0.023 | CYP3A4-substrate: | 0.273 |
——————————————————————————————————————————
ADMET: Excretion
| Clearance (CL): | 8.164 | Half-life (T1/2): | 0.735 |
——————————————————————————————————————————
ADMET: Toxicity
| hERG Blockers: | 0.021 | Human Hepatotoxicity (H-HT): | 0.043 |
| Drug-inuced Liver Injury (DILI): | 0.099 | AMES Toxicity: | 0.015 |
| Rat Oral Acute Toxicity: | 0.007 | Maximum Recommended Daily Dose: | 0.049 |
| Skin Sensitization: | 0.212 | Carcinogencity: | 0.058 |
| Eye Corrosion: | 0.93 | Eye Irritation: | 0.959 |
| Respiratory Toxicity: | 0.027 |
——————————————————————————————————————————
*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 | ||
| ENC001789 |  |
1.000 | D0Z8AA |  |
0.333 | ||
| ENC000184 |  |
0.367 | D0H1QY |  |
0.233 | ||
| ENC003480 |  |
0.283 | D07QKN |  |
0.217 | ||
| ENC005088 |  |
0.280 | D0U3GL |  |
0.214 | ||
| ENC003670 |  |
0.273 | D0Q4XQ |  |
0.190 | ||
| ENC000051 |  |
0.270 | D0G6AB |  |
0.178 | ||
| ENC002170 |  |
0.268 | D0A2AJ |  |
0.175 | ||
| ENC001341 |  |
0.262 | D0Q6NZ |  |
0.169 | ||
| ENC004767 |  |
0.255 | D0U4VT |  |
0.167 | ||
| ENC001047 |  |
0.250 | D04VIS |  |
0.165 | ||