NPs Basic Information
|
Name |
Sambutoxin B
|
| Molecular Formula | C28H37NO4 | |
| IUPAC Name* |
3-[6-(4,6-dimethyloct-2-en-2-yl)-5-methyl-3,6-dihydro-2H-pyran-2-yl]-4-hydroxy-5-(4-hydroxyphenyl)-1-methylpyridin-2-one
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|
| SMILES |
CCC(C)CC(C)C=C(C)C1OC(c2c(O)c(-c3ccc(O)cc3)cn(C)c2=O)CC=C1C
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|
| InChI |
InChI=1S/C28H37NO4/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/h8-12,15-18,24,27,30-31H,7,13-14H2,1-6H3/b20-15+/t17-,18+,24-,27+/m0/s1
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|
| InChIKey |
COHPLDMKXPRICH-SGROPEQWSA-N
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|
| Synonyms |
NA
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| 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: | 451.61 | ALogp: | 6.3 |
| HBD: | 2 | HBA: | 5 |
| Rotatable Bonds: | 7 | Lipinski's rule of five: | Rejected |
| Polar Surface Area: | 71.7 | Aromatic Rings: | 3 |
| Heavy Atoms: | 33 | QED Weighted: | 0.487 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.687 | MDCK Permeability: | 0.00001270 |
| Pgp-inhibitor: | 0.737 | Pgp-substrate: | 0.201 |
| Human Intestinal Absorption (HIA): | 0.008 | 20% Bioavailability (F20%): | 0.688 |
| 30% Bioavailability (F30%): | 0.59 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.082 | Plasma Protein Binding (PPB): | 98.44% |
| Volume Distribution (VD): | 1.473 | Fu: | 1.32% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.227 | CYP1A2-substrate: | 0.892 |
| CYP2C19-inhibitor: | 0.874 | CYP2C19-substrate: | 0.788 |
| CYP2C9-inhibitor: | 0.623 | CYP2C9-substrate: | 0.96 |
| CYP2D6-inhibitor: | 0.099 | CYP2D6-substrate: | 0.62 |
| CYP3A4-inhibitor: | 0.426 | CYP3A4-substrate: | 0.568 |
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ADMET: Excretion
| Clearance (CL): | 9.568 | Half-life (T1/2): | 0.021 |
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ADMET: Toxicity
| hERG Blockers: | 0.028 | Human Hepatotoxicity (H-HT): | 0.923 |
| Drug-inuced Liver Injury (DILI): | 0.556 | AMES Toxicity: | 0.03 |
| Rat Oral Acute Toxicity: | 0.231 | Maximum Recommended Daily Dose: | 0.409 |
| Skin Sensitization: | 0.197 | Carcinogencity: | 0.045 |
| Eye Corrosion: | 0.003 | Eye Irritation: | 0.018 |
| Respiratory Toxicity: | 0.879 |
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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 |  |
0.731 | D08GHB |  |
0.245 | ||
| ENC003476 |  |
0.731 | D03KIA |  |
0.243 | ||
| ENC004957 |  |
0.589 | D04XEG |  |
0.238 | ||
| ENC002822 |  |
0.415 | D0Y2NE |  |
0.237 | ||
| ENC002361 |  |
0.376 | D0AL8M |  |
0.237 | ||
| ENC005829 |  |
0.363 | D0H6QU |  |
0.235 | ||
| ENC005616 |  |
0.352 | D0Z1WA |  |
0.235 | ||
| ENC004038 |  |
0.327 | D0O6GC |  |
0.235 | ||
| ENC002814 |  |
0.316 | D0X9ZC |  |
0.234 | ||
| ENC004319 |  |
0.313 | D0T1WN |  |
0.232 | ||