NPs Basic Information
|
Name |
Butyrolactone VI
|
| Molecular Formula | C24H26O9 | |
| IUPAC Name* |
methyl (2R)-2-[[3-[(2S)-2,3-dihydroxy-3-methylbutyl]-4-hydroxyphenyl]methyl]-4-hydroxy-3-(4-hydroxyphenyl)-5-oxofuran-2-carboxylate
|
|
| SMILES |
CC(C)([C@H](CC1=C(C=CC(=C1)C[C@@]2(C(=C(C(=O)O2)O)C3=CC=C(C=C3)O)C(=O)OC)O)O)O
|
|
| InChI |
InChI=1S/C24H26O9/c1-23(2,31)18(27)11-15-10-13(4-9-17(15)26)12-24(22(30)32-3)19(20(28)21(29)33-24)14-5-7-16(25)8-6-14/h4-10,18,25-28,31H,11-12H2,1-3H3/t18-,24+/m0/s1
|
|
| InChIKey |
JICCDSOXRQWNCM-MHECFPHRSA-N
|
|
| Synonyms |
Butyrolactone VI; Aspernolide D; J3.499.307F
|
|
| CAS | NA | |
| PubChem CID | 46930025 | |
| ChEMBL ID | NA |
*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: | 458.5 | ALogp: | 2.0 |
| HBD: | 5 | HBA: | 9 |
| Rotatable Bonds: | 8 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 154.0 | Aromatic Rings: | 3 |
| Heavy Atoms: | 33 | QED Weighted: | 0.393 |
——————————————————————————————————————————
NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -5.247 | MDCK Permeability: | 0.00001090 |
| Pgp-inhibitor: | 0.01 | Pgp-substrate: | 0.292 |
| Human Intestinal Absorption (HIA): | 0.027 | 20% Bioavailability (F20%): | 0.671 |
| 30% Bioavailability (F30%): | 0.98 |
——————————————————————————————————————————
ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.093 | Plasma Protein Binding (PPB): | 92.65% |
| Volume Distribution (VD): | 0.222 | Fu: | 9.64% |
——————————————————————————————————————————
ADMET: Metabolism
| CYP1A2-inhibitor: | 0.028 | CYP1A2-substrate: | 0.252 |
| CYP2C19-inhibitor: | 0.37 | CYP2C19-substrate: | 0.132 |
| CYP2C9-inhibitor: | 0.721 | CYP2C9-substrate: | 0.895 |
| CYP2D6-inhibitor: | 0.093 | CYP2D6-substrate: | 0.297 |
| CYP3A4-inhibitor: | 0.705 | CYP3A4-substrate: | 0.348 |
——————————————————————————————————————————
ADMET: Excretion
| Clearance (CL): | 11.353 | Half-life (T1/2): | 0.7 |
——————————————————————————————————————————
ADMET: Toxicity
| hERG Blockers: | 0.039 | Human Hepatotoxicity (H-HT): | 0.214 |
| Drug-inuced Liver Injury (DILI): | 0.566 | AMES Toxicity: | 0.124 |
| Rat Oral Acute Toxicity: | 0.572 | Maximum Recommended Daily Dose: | 0.911 |
| Skin Sensitization: | 0.094 | Carcinogencity: | 0.078 |
| Eye Corrosion: | 0.003 | Eye Irritation: | 0.014 |
| Respiratory Toxicity: | 0.029 |
——————————————————————————————————————————
*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 | ||
| ENC002711 |  |
1.000 | D06KYN |  |
0.328 | ||
| ENC003497 |  |
0.847 | D0J7RK |  |
0.325 | ||
| ENC003493 |  |
0.847 | D04XEG |  |
0.316 | ||
| ENC002552 |  |
0.814 | D0Q9ON |  |
0.305 | ||
| ENC002729 |  |
0.740 | D04UTT |  |
0.305 | ||
| ENC000875 |  |
0.740 | D0U3YB |  |
0.296 | ||
| ENC002376 |  |
0.725 | D04KJO |  |
0.293 | ||
| ENC003721 |  |
0.694 | D0Q1IT |  |
0.293 | ||
| ENC002571 |  |
0.643 | D0D1DI |  |
0.293 | ||
| ENC003113 |  |
0.624 | D00LFB |  |
0.287 | ||