NPs Basic Information
|
Name |
2-O-methylbutyrolactone I
|
| Molecular Formula | C25H26O7 | |
| IUPAC Name* |
methyl (2R)-2-[[4-hydroxy-3-(3-methylbut-2-enyl)phenyl]methyl]-3-(4-hydroxyphenyl)-4-methoxy-5-oxofuran-2-carboxylate
|
|
| SMILES |
CC(=CCC1=C(C=CC(=C1)C[C@@]2(C(=C(C(=O)O2)OC)C3=CC=C(C=C3)O)C(=O)OC)O)C
|
|
| InChI |
InChI=1S/C25H26O7/c1-15(2)5-7-18-13-16(6-12-20(18)27)14-25(24(29)31-4)21(22(30-3)23(28)32-25)17-8-10-19(26)11-9-17/h5-6,8-13,26-27H,7,14H2,1-4H3/t25-/m1/s1
|
|
| InChIKey |
FCSKUNOKIVAIKK-RUZDIDTESA-N
|
|
| Synonyms |
2-O-methylbutyrolactone I; CHEMBL4204066; ZINC36378994
|
|
| CAS | NA | |
| PubChem CID | 93233229 | |
| ChEMBL ID | CHEMBL4204066 |
*Note: the IUPAC Name was collected from PubChem.
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: | 438.5 | ALogp: | 4.7 |
| HBD: | 2 | HBA: | 7 |
| Rotatable Bonds: | 8 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 102.0 | Aromatic Rings: | 3 |
| Heavy Atoms: | 32 | QED Weighted: | 0.489 |
——————————————————————————————————————————
NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.839 | MDCK Permeability: | 0.00001920 |
| Pgp-inhibitor: | 0.131 | Pgp-substrate: | 0.004 |
| Human Intestinal Absorption (HIA): | 0.041 | 20% Bioavailability (F20%): | 0.926 |
| 30% Bioavailability (F30%): | 0.977 |
——————————————————————————————————————————
ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.029 | Plasma Protein Binding (PPB): | 98.75% |
| Volume Distribution (VD): | 0.505 | Fu: | 1.99% |
——————————————————————————————————————————
ADMET: Metabolism
| CYP1A2-inhibitor: | 0.873 | CYP1A2-substrate: | 0.65 |
| CYP2C19-inhibitor: | 0.97 | CYP2C19-substrate: | 0.224 |
| CYP2C9-inhibitor: | 0.946 | CYP2C9-substrate: | 0.913 |
| CYP2D6-inhibitor: | 0.957 | CYP2D6-substrate: | 0.49 |
| CYP3A4-inhibitor: | 0.932 | CYP3A4-substrate: | 0.545 |
——————————————————————————————————————————
ADMET: Excretion
| Clearance (CL): | 12.11 | Half-life (T1/2): | 0.791 |
——————————————————————————————————————————
ADMET: Toxicity
| hERG Blockers: | 0.043 | Human Hepatotoxicity (H-HT): | 0.724 |
| Drug-inuced Liver Injury (DILI): | 0.943 | AMES Toxicity: | 0.052 |
| Rat Oral Acute Toxicity: | 0.317 | Maximum Recommended Daily Dose: | 0.042 |
| Skin Sensitization: | 0.086 | Carcinogencity: | 0.088 |
| Eye Corrosion: | 0.003 | Eye Irritation: | 0.026 |
| Respiratory Toxicity: | 0.024 |
——————————————————————————————————————————
*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 | ||
| ENC003410 |  |
0.884 | D0Q0PR |  |
0.335 | ||
| ENC000875 |  |
0.840 | D0Q9ON |  |
0.319 | ||
| ENC002729 |  |
0.840 | D0J7RK |  |
0.293 | ||
| ENC003493 |  |
0.748 | D0Q1IT |  |
0.285 | ||
| ENC003497 |  |
0.748 | D0D1DI |  |
0.285 | ||
| ENC003498 |  |
0.642 | D04KJO |  |
0.285 | ||
| ENC002552 |  |
0.636 | D06TJJ |  |
0.280 | ||
| ENC002376 |  |
0.636 | D06BLQ |  |
0.277 | ||
| ENC005358 |  |
0.635 | D06GCK |  |
0.276 | ||
| ENC003768 |  |
0.631 | D06KYN |  |
0.275 | ||