NPs Basic Information
|
Name |
Methyl xyloketal B
|
| Molecular Formula | C21H28O4 | |
| IUPAC Name* |
(4R,7R,8R,15R,18R,19R)-4,7,11,15,18-pentamethyl-3,5,14,16-tetraoxapentacyclo[11.7.0.02,10.04,8.015,19]icosa-1(13),2(10),11-triene
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|
| SMILES |
C[C@H]1CO[C@]2([C@@H]1CC3=C(O2)C=C(C4=C3O[C@@]5([C@H](C4)[C@H](CO5)C)C)C)C
|
|
| InChI |
InChI=1S/C21H28O4/c1-11-6-18-15(8-17-13(3)9-22-20(17,4)24-18)19-14(11)7-16-12(2)10-23-21(16,5)25-19/h6,12-13,16-17H,7-10H2,1-5H3/t12-,13-,16+,17+,20+,21+/m0/s1
|
|
| InChIKey |
VERLQDJLQOGTHS-IBRLSAIRSA-N
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|
| Synonyms |
METHYL XYLOKETAL B; CHEMBL1170667
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|
| CAS | NA | |
| PubChem CID | 49798772 | |
| ChEMBL ID | CHEMBL1170667 |
*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: | 344.4 | ALogp: | 4.3 |
| HBD: | 0 | HBA: | 4 |
| Rotatable Bonds: | 0 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 36.9 | Aromatic Rings: | 5 |
| Heavy Atoms: | 25 | QED Weighted: | 0.693 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.853 | MDCK Permeability: | 0.00002950 |
| Pgp-inhibitor: | 0.364 | Pgp-substrate: | 0.001 |
| Human Intestinal Absorption (HIA): | 0.002 | 20% Bioavailability (F20%): | 0.014 |
| 30% Bioavailability (F30%): | 0.197 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.094 | Plasma Protein Binding (PPB): | 98.03% |
| Volume Distribution (VD): | 1.518 | Fu: | 1.84% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.054 | CYP1A2-substrate: | 0.907 |
| CYP2C19-inhibitor: | 0.075 | CYP2C19-substrate: | 0.933 |
| CYP2C9-inhibitor: | 0.152 | CYP2C9-substrate: | 0.166 |
| CYP2D6-inhibitor: | 0.023 | CYP2D6-substrate: | 0.518 |
| CYP3A4-inhibitor: | 0.208 | CYP3A4-substrate: | 0.884 |
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ADMET: Excretion
| Clearance (CL): | 6.657 | Half-life (T1/2): | 0.292 |
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ADMET: Toxicity
| hERG Blockers: | 0.08 | Human Hepatotoxicity (H-HT): | 0.98 |
| Drug-inuced Liver Injury (DILI): | 0.959 | AMES Toxicity: | 0.043 |
| Rat Oral Acute Toxicity: | 0.064 | Maximum Recommended Daily Dose: | 0.513 |
| Skin Sensitization: | 0.071 | Carcinogencity: | 0.558 |
| Eye Corrosion: | 0.003 | Eye Irritation: | 0.015 |
| Respiratory Toxicity: | 0.306 |
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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 | ||
| ENC002560 |  |
0.481 | D0S3WH |  |
0.235 | ||
| ENC002088 |  |
0.481 | D0N6FH |  |
0.223 | ||
| ENC004832 |  |
0.446 | D0Y5ZA |  |
0.222 | ||
| ENC004831 |  |
0.444 | D0L7AS |  |
0.210 | ||
| ENC004755 |  |
0.394 | D0P1FO |  |
0.207 | ||
| ENC004137 |  |
0.297 | D0W2EK |  |
0.206 | ||
| ENC001963 |  |
0.282 | D0G8BV |  |
0.196 | ||
| ENC004936 |  |
0.282 | D0D2VS |  |
0.191 | ||
| ENC004423 |  |
0.274 | D0I2SD |  |
0.190 | ||
| ENC004425 |  |
0.274 | D04GJN |  |
0.190 | ||