NPs Basic Information
|
Name |
(-)-Sambutoxin
|
| Molecular Formula | C28H39NO4 | |
| IUPAC Name* |
3-[6-(4,6-dimethyloct-2-en-2-yl)-5-methyloxan-2-yl]-4-hydroxy-5-(4-hydroxyphenyl)-1-methylpyridin-2-one
|
|
| SMILES |
CCC(C)CC(C)C=C(C)C1C(CCC(O1)C2=C(C(=CN(C2=O)C)C3=CC=C(C=C3)O)O)C
|
|
| InChI |
InChI=1S/C28H39NO4/c1-7-17(2)14-18(3)15-20(5)27-19(4)8-13-24(33-27)25-26(31)23(16-29(6)28(25)32)21-9-11-22(30)12-10-21/h9-12,15-19,24,27,30-31H,7-8,13-14H2,1-6H3
|
|
| InChIKey |
FVYDVAOTXPELMH-UHFFFAOYSA-N
|
|
| Synonyms |
Sambutoxin; (-)-sambutoxin; 160047-56-3; B0005-168457
|
|
| CAS | NA | |
| PubChem CID | 76181157 | |
| ChEMBL ID | CHEMBL480870 |
*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: | 453.6 | ALogp: | 5.7 |
| HBD: | 2 | HBA: | 4 |
| Rotatable Bonds: | 7 | Lipinski's rule of five: | Rejected |
| Polar Surface Area: | 70.0 | Aromatic Rings: | 3 |
| Heavy Atoms: | 33 | QED Weighted: | 0.481 |
——————————————————————————————————————————
NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.638 | MDCK Permeability: | 0.00001430 |
| Pgp-inhibitor: | 0.631 | Pgp-substrate: | 0.029 |
| Human Intestinal Absorption (HIA): | 0.007 | 20% Bioavailability (F20%): | 0.566 |
| 30% Bioavailability (F30%): | 0.483 |
——————————————————————————————————————————
ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.131 | Plasma Protein Binding (PPB): | 98.74% |
| Volume Distribution (VD): | 1.219 | Fu: | 0.84% |
——————————————————————————————————————————
ADMET: Metabolism
| CYP1A2-inhibitor: | 0.155 | CYP1A2-substrate: | 0.928 |
| CYP2C19-inhibitor: | 0.808 | CYP2C19-substrate: | 0.867 |
| CYP2C9-inhibitor: | 0.446 | CYP2C9-substrate: | 0.965 |
| CYP2D6-inhibitor: | 0.047 | CYP2D6-substrate: | 0.68 |
| CYP3A4-inhibitor: | 0.334 | CYP3A4-substrate: | 0.625 |
——————————————————————————————————————————
ADMET: Excretion
| Clearance (CL): | 9.163 | Half-life (T1/2): | 0.043 |
——————————————————————————————————————————
ADMET: Toxicity
| hERG Blockers: | 0.037 | Human Hepatotoxicity (H-HT): | 0.784 |
| Drug-inuced Liver Injury (DILI): | 0.553 | AMES Toxicity: | 0.132 |
| Rat Oral Acute Toxicity: | 0.544 | Maximum Recommended Daily Dose: | 0.254 |
| Skin Sensitization: | 0.19 | Carcinogencity: | 0.057 |
| Eye Corrosion: | 0.003 | Eye Irritation: | 0.016 |
| Respiratory Toxicity: | 0.617 |
——————————————————————————————————————————
*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 | ||
| ENC003476 |  |
1.000 | D0O6GC |  |
0.244 | ||
| ENC004958 |  |
0.731 | D0QC3M |  |
0.244 | ||
| ENC002822 |  |
0.586 | D02LTL |  |
0.240 | ||
| ENC002361 |  |
0.538 | D08GHB |  |
0.236 | ||
| ENC005616 |  |
0.361 | D0Z1WA |  |
0.235 | ||
| ENC004038 |  |
0.327 | D0H6QU |  |
0.235 | ||
| ENC002814 |  |
0.326 | D03KIA |  |
0.234 | ||
| ENC003249 |  |
0.302 | D0I0DL |  |
0.233 | ||
| ENC004319 |  |
0.292 | D04XEG |  |
0.228 | ||
| ENC005323 |  |
0.290 | D0JE2E |  |
0.228 | ||