NPs Basic Information
|
Name |
butyrolactone-1
|
| Molecular Formula | C26H28O6 | |
| IUPAC Name* |
methyl3-hydroxy-1-[[4-hydroxy-3-(4-methylpent-3-enyl)phenyl]methyl]-2-(4-hydroxyphenyl)-4-oxocyclopent-2-ene-1-carboxylate
|
|
| SMILES |
COC(=O)C1(Cc2ccc(O)c(CCC=C(C)C)c2)CC(=O)C(O)=C1c1ccc(O)cc1
|
|
| InChI |
InChI=1S/C26H28O6/c1-16(2)5-4-6-19-13-17(7-12-21(19)28)14-26(25(31)32-3)15-22(29)24(30)23(26)18-8-10-20(27)11-9-18/h5,7-13,27-28,30H,4,6,14-15H2,1-3H3/t26-/m1/s1
|
|
| InChIKey |
LXKXVESHIQOBNW-AREMUKBSSA-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: | 436.5 | ALogp: | 4.6 |
| HBD: | 3 | HBA: | 6 |
| Rotatable Bonds: | 7 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 104.1 | Aromatic Rings: | 3 |
| Heavy Atoms: | 32 | QED Weighted: | 0.412 |
——————————————————————————————————————————
NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.988 | MDCK Permeability: | 0.00001940 |
| Pgp-inhibitor: | 0.275 | Pgp-substrate: | 0.011 |
| Human Intestinal Absorption (HIA): | 0.005 | 20% Bioavailability (F20%): | 0.22 |
| 30% Bioavailability (F30%): | 0.18 |
——————————————————————————————————————————
ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.017 | Plasma Protein Binding (PPB): | 99.37% |
| Volume Distribution (VD): | 0.343 | Fu: | 0.66% |
——————————————————————————————————————————
ADMET: Metabolism
| CYP1A2-inhibitor: | 0.344 | CYP1A2-substrate: | 0.637 |
| CYP2C19-inhibitor: | 0.933 | CYP2C19-substrate: | 0.235 |
| CYP2C9-inhibitor: | 0.909 | CYP2C9-substrate: | 0.959 |
| CYP2D6-inhibitor: | 0.762 | CYP2D6-substrate: | 0.799 |
| CYP3A4-inhibitor: | 0.919 | CYP3A4-substrate: | 0.418 |
——————————————————————————————————————————
ADMET: Excretion
| Clearance (CL): | 15.881 | Half-life (T1/2): | 0.21 |
——————————————————————————————————————————
ADMET: Toxicity
| hERG Blockers: | 0.019 | Human Hepatotoxicity (H-HT): | 0.347 |
| Drug-inuced Liver Injury (DILI): | 0.408 | AMES Toxicity: | 0.25 |
| Rat Oral Acute Toxicity: | 0.421 | Maximum Recommended Daily Dose: | 0.156 |
| Skin Sensitization: | 0.085 | Carcinogencity: | 0.176 |
| Eye Corrosion: | 0.003 | Eye Irritation: | 0.105 |
| Respiratory Toxicity: | 0.056 |
——————————————————————————————————————————
*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 | ||
| ENC002729 |  |
0.680 | D0J7RK |  |
0.339 | ||
| ENC000875 |  |
0.680 | D06KYN |  |
0.319 | ||
| ENC003113 |  |
0.615 | D0Q9ON |  |
0.308 | ||
| ENC003410 |  |
0.613 | D0Q0PR |  |
0.286 | ||
| ENC002552 |  |
0.606 | D00LFB |  |
0.278 | ||
| ENC002376 |  |
0.563 | D0JY8T |  |
0.275 | ||
| ENC002711 |  |
0.553 | D0Y2NE |  |
0.274 | ||
| ENC002705 |  |
0.553 | D04KJO |  |
0.274 | ||
| ENC005358 |  |
0.545 | D0D1DI |  |
0.274 | ||
| ENC003721 |  |
0.542 | D0Q1IT |  |
0.274 | ||