NPs Basic Information
|
Name |
Butyrolactonei
|
| Molecular Formula | C24H24O7 | |
| IUPAC Name* |
methyl (2S)-4-hydroxy-2-[[4-hydroxy-3-(3-methylbut-2-enyl)phenyl]methyl]-3-(4-hydroxyphenyl)-5-oxofuran-2-carboxylate
|
|
| SMILES |
CC(=CCC1=C(C=CC(=C1)C[C@]2(C(=C(C(=O)O2)O)C3=CC=C(C=C3)O)C(=O)OC)O)C
|
|
| InChI |
InChI=1S/C24H24O7/c1-14(2)4-6-17-12-15(5-11-19(17)26)13-24(23(29)30-3)20(21(27)22(28)31-24)16-7-9-18(25)10-8-16/h4-5,7-12,25-27H,6,13H2,1-3H3/t24-/m0/s1
|
|
| InChIKey |
NGOLMNWQNHWEKU-DEOSSOPVSA-N
|
|
| Synonyms |
butyrolactone i; BUTYROLACTONEI; SCHEMBL13050471; CHEBI:191397; 87414-49-1; ZINC27415684
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|
| CAS | NA | |
| PubChem CID | 51340302 | |
| ChEMBL ID | CHEMBL1242973 |
*Note: the IUPAC Name was collected from PubChem.
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: | 424.4 | ALogp: | 4.4 |
| HBD: | 3 | HBA: | 7 |
| Rotatable Bonds: | 7 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 113.0 | Aromatic Rings: | 3 |
| Heavy Atoms: | 31 | QED Weighted: | 0.468 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.914 | MDCK Permeability: | 0.00001980 |
| Pgp-inhibitor: | 0.03 | Pgp-substrate: | 0.083 |
| Human Intestinal Absorption (HIA): | 0.008 | 20% Bioavailability (F20%): | 0.035 |
| 30% Bioavailability (F30%): | 0.696 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.051 | Plasma Protein Binding (PPB): | 97.67% |
| Volume Distribution (VD): | 0.641 | Fu: | 1.72% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.575 | CYP1A2-substrate: | 0.542 |
| CYP2C19-inhibitor: | 0.96 | CYP2C19-substrate: | 0.159 |
| CYP2C9-inhibitor: | 0.925 | CYP2C9-substrate: | 0.933 |
| CYP2D6-inhibitor: | 0.885 | CYP2D6-substrate: | 0.743 |
| CYP3A4-inhibitor: | 0.92 | CYP3A4-substrate: | 0.303 |
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ADMET: Excretion
| Clearance (CL): | 18.144 | Half-life (T1/2): | 0.196 |
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ADMET: Toxicity
| hERG Blockers: | 0.015 | Human Hepatotoxicity (H-HT): | 0.425 |
| Drug-inuced Liver Injury (DILI): | 0.871 | AMES Toxicity: | 0.058 |
| Rat Oral Acute Toxicity: | 0.572 | Maximum Recommended Daily Dose: | 0.028 |
| Skin Sensitization: | 0.092 | Carcinogencity: | 0.124 |
| Eye Corrosion: | 0.003 | Eye Irritation: | 0.11 |
| Respiratory Toxicity: | 0.031 |
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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 | ||
| ENC000875 |  |
1.000 | D0Q0PR |  |
0.333 | ||
| ENC003113 |  |
0.840 | D0J7RK |  |
0.324 | ||
| ENC003410 |  |
0.814 | D06KYN |  |
0.304 | ||
| ENC002376 |  |
0.755 | D0Q9ON |  |
0.293 | ||
| ENC002552 |  |
0.755 | D06TJJ |  |
0.287 | ||
| ENC003721 |  |
0.742 | D0Y2NE |  |
0.282 | ||
| ENC002711 |  |
0.740 | D0D1DI |  |
0.281 | ||
| ENC002705 |  |
0.740 | D04KJO |  |
0.281 | ||
| ENC005247 |  |
0.680 | D0Q1IT |  |
0.281 | ||
| ENC002571 |  |
0.670 | D04XEG |  |
0.281 | ||