NPs Basic Information
|
Name |
Sambutoxin A
|
| Molecular Formula | C28H39NO3 | |
| IUPAC Name* |
3-[6-(4,6-dimethyloct-2-en-2-yl)-5-methyloxan-2-yl]-4-hydroxy-1-methyl-5-phenylpyridin-2-one
|
|
| SMILES |
CCC(C)CC(C)C=C(C)C1OC(c2c(O)c(-c3ccccc3)cn(C)c2=O)CCC1C
|
|
| InChI |
InChI=1S/C28H39NO3/c1-7-18(2)15-19(3)16-21(5)27-20(4)13-14-24(32-27)25-26(30)23(17-29(6)28(25)31)22-11-9-8-10-12-22/h8-12,16-20,24,27,30H,7,13-15H2,1-6H3/b21-16+/t18-,19+,20+,24-,27+/m0/s1
|
|
| InChIKey |
KGZHTWWTXXVXHP-FIPJRBQWSA-N
|
|
| Synonyms |
NA
|
|
| 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: | 437.62 | ALogp: | 6.6 |
| HBD: | 1 | HBA: | 4 |
| Rotatable Bonds: | 7 | Lipinski's rule of five: | Rejected |
| Polar Surface Area: | 51.5 | Aromatic Rings: | 3 |
| Heavy Atoms: | 32 | QED Weighted: | 0.498 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.645 | MDCK Permeability: | 0.00001390 |
| Pgp-inhibitor: | 0.991 | Pgp-substrate: | 0.007 |
| Human Intestinal Absorption (HIA): | 0.005 | 20% Bioavailability (F20%): | 0.589 |
| 30% Bioavailability (F30%): | 0.387 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.117 | Plasma Protein Binding (PPB): | 99.24% |
| Volume Distribution (VD): | 1.597 | Fu: | 0.62% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.102 | CYP1A2-substrate: | 0.898 |
| CYP2C19-inhibitor: | 0.655 | CYP2C19-substrate: | 0.93 |
| CYP2C9-inhibitor: | 0.373 | CYP2C9-substrate: | 0.948 |
| CYP2D6-inhibitor: | 0.004 | CYP2D6-substrate: | 0.243 |
| CYP3A4-inhibitor: | 0.242 | CYP3A4-substrate: | 0.735 |
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ADMET: Excretion
| Clearance (CL): | 6.547 | Half-life (T1/2): | 0.016 |
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ADMET: Toxicity
| hERG Blockers: | 0.028 | Human Hepatotoxicity (H-HT): | 0.754 |
| Drug-inuced Liver Injury (DILI): | 0.622 | AMES Toxicity: | 0.145 |
| Rat Oral Acute Toxicity: | 0.625 | Maximum Recommended Daily Dose: | 0.114 |
| Skin Sensitization: | 0.07 | Carcinogencity: | 0.072 |
| Eye Corrosion: | 0.003 | Eye Irritation: | 0.012 |
| Respiratory Toxicity: | 0.575 |
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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 | ||
| ENC003004 |  |
0.798 | D06IXT |  |
0.276 | ||
| ENC003476 |  |
0.798 | D0R2OA |  |
0.276 | ||
| ENC004958 |  |
0.589 | D0J6WW |  |
0.267 | ||
| ENC002822 |  |
0.583 | D0A1PX |  |
0.266 | ||
| ENC002361 |  |
0.547 | D0G3AQ |  |
0.262 | ||
| ENC005829 |  |
0.433 | D0S0AS |  |
0.260 | ||
| ENC004959 |  |
0.333 | D06PTA |  |
0.260 | ||
| ENC004038 |  |
0.320 | D0O6GC |  |
0.258 | ||
| ENC004037 |  |
0.299 | D04BNP |  |
0.256 | ||
| ENC004114 |  |
0.288 | D0QV5T |  |
0.254 | ||