NPs Basic Information
|
Name |
2-O-methyl butyrolactone II
|
| Molecular Formula | C20H20O7 | |
| IUPAC Name* |
methyl3-(4-hydroxyphenyl)-2-[(4-hydroxyphenyl)methyl]-4-methoxy-5-oxooxolane-2-carboxylate
|
|
| SMILES |
COC(=O)C1(Cc2ccc(O)cc2)OC(=O)C(OC)C1c1ccc(O)cc1
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|
| InChI |
InChI=1S/C20H20O7/c1-25-17-16(13-5-9-15(22)10-6-13)20(19(24)26-2,27-18(17)23)11-12-3-7-14(21)8-4-12/h3-10,16-17,21-22H,11H2,1-2H3/t16?,17?,20-/m1/s1
|
|
| InChIKey |
HIOAKVKUUZWAGF-LBXVMSDZSA-N
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|
| Synonyms |
NA
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|
| CAS | NA | |
| PubChem CID | NA | |
| ChEMBL ID | NA |
*Note: the IUPAC Name was calculated by STOUT. Reference: PMID:33906675.
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: | 372.37 | ALogp: | 1.9 |
| HBD: | 2 | HBA: | 7 |
| Rotatable Bonds: | 5 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 102.3 | Aromatic Rings: | 3 |
| Heavy Atoms: | 27 | QED Weighted: | 0.778 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.803 | MDCK Permeability: | 0.00001530 |
| Pgp-inhibitor: | 0.005 | Pgp-substrate: | 0.002 |
| Human Intestinal Absorption (HIA): | 0.007 | 20% Bioavailability (F20%): | 0.019 |
| 30% Bioavailability (F30%): | 0.975 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.054 | Plasma Protein Binding (PPB): | 90.12% |
| Volume Distribution (VD): | 0.499 | Fu: | 14.25% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.039 | CYP1A2-substrate: | 0.756 |
| CYP2C19-inhibitor: | 0.585 | CYP2C19-substrate: | 0.389 |
| CYP2C9-inhibitor: | 0.326 | CYP2C9-substrate: | 0.84 |
| CYP2D6-inhibitor: | 0.121 | CYP2D6-substrate: | 0.802 |
| CYP3A4-inhibitor: | 0.922 | CYP3A4-substrate: | 0.687 |
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ADMET: Excretion
| Clearance (CL): | 15.916 | Half-life (T1/2): | 0.554 |
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ADMET: Toxicity
| hERG Blockers: | 0.046 | Human Hepatotoxicity (H-HT): | 0.519 |
| Drug-inuced Liver Injury (DILI): | 0.835 | AMES Toxicity: | 0.351 |
| Rat Oral Acute Toxicity: | 0.263 | Maximum Recommended Daily Dose: | 0.048 |
| Skin Sensitization: | 0.081 | Carcinogencity: | 0.306 |
| Eye Corrosion: | 0.003 | Eye Irritation: | 0.032 |
| Respiratory Toxicity: | 0.017 |
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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 | ||
| ENC005413 |  |
0.591 | D00LFB |  |
0.381 | ||
| ENC002571 |  |
0.564 | D0Y2NE |  |
0.379 | ||
| ENC003597 |  |
0.561 | D09ZQN |  |
0.365 | ||
| ENC005412 |  |
0.505 | D0Q9ON |  |
0.321 | ||
| ENC005600 |  |
0.435 | D0OB1J |  |
0.300 | ||
| ENC002602 |  |
0.435 | D03UOT |  |
0.293 | ||
| ENC005243 |  |
0.410 | D0J7RK |  |
0.292 | ||
| ENC003721 |  |
0.407 | D0L0SW |  |
0.290 | ||
| ENC003113 |  |
0.405 | D09LWS |  |
0.290 | ||
| ENC002376 |  |
0.397 | D09WKB |  |
0.290 | ||