NPs Basic Information
|
Name |
Xylarioxide B
|
| Molecular Formula | C23H42O9 | |
| IUPAC Name* |
2-[2-[[7-(1,2-dihydroxypropan-2-yl)-4-hydroxy-1,4-dimethyl-2,3,3a,5,6,7,8,8a-octahydro-1H-azulen-2-yl]oxy]-1-hydroxyethyl]-5-ethoxyoxolane-3,4-diol
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|
| SMILES |
CCOC1OC(C(O)COC2CC3C(CC(C(C)(O)CO)CCC3(C)O)C2C)C(O)C1O
|
|
| InChI |
InChI=1S/C23H42O9/c1-5-30-21-19(27)18(26)20(32-21)16(25)10-31-17-9-15-14(12(17)2)8-13(23(4,29)11-24)6-7-22(15,3)28/h12-21,24-29H,5-11H2,1-4H3/t12-,13-,14+,15-,16-,17-,18-,19-,20-,21-,22-,23+/m1/s1
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|
| InChIKey |
LPTGJOPYYKPHBD-APTWCPCZSA-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: | 462.58 | ALogp: | -0.2 |
| HBD: | 6 | HBA: | 9 |
| Rotatable Bonds: | 8 | Lipinski's rule of five: | Rejected |
| Polar Surface Area: | 149.1 | Aromatic Rings: | 3 |
| Heavy Atoms: | 32 | QED Weighted: | 0.297 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -5.113 | MDCK Permeability: | 0.00014044 |
| Pgp-inhibitor: | 0.001 | Pgp-substrate: | 0.084 |
| Human Intestinal Absorption (HIA): | 0.823 | 20% Bioavailability (F20%): | 0.088 |
| 30% Bioavailability (F30%): | 0.122 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.175 | Plasma Protein Binding (PPB): | 30.20% |
| Volume Distribution (VD): | 0.598 | Fu: | 29.61% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.001 | CYP1A2-substrate: | 0.229 |
| CYP2C19-inhibitor: | 0.003 | CYP2C19-substrate: | 0.568 |
| CYP2C9-inhibitor: | 0.001 | CYP2C9-substrate: | 0.073 |
| CYP2D6-inhibitor: | 0 | CYP2D6-substrate: | 0.106 |
| CYP3A4-inhibitor: | 0.015 | CYP3A4-substrate: | 0.125 |
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ADMET: Excretion
| Clearance (CL): | 1.426 | Half-life (T1/2): | 0.207 |
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ADMET: Toxicity
| hERG Blockers: | 0.047 | Human Hepatotoxicity (H-HT): | 0.205 |
| Drug-inuced Liver Injury (DILI): | 0.038 | AMES Toxicity: | 0.082 |
| Rat Oral Acute Toxicity: | 0.133 | Maximum Recommended Daily Dose: | 0.012 |
| Skin Sensitization: | 0.017 | Carcinogencity: | 0.032 |
| Eye Corrosion: | 0.003 | Eye Irritation: | 0.007 |
| Respiratory Toxicity: | 0.017 |
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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 | ||
| ENC004918 |  |
1.000 | D0Y5ZA |  |
0.265 | ||
| ENC004544 |  |
1.000 | D0L9UU |  |
0.259 | ||
| ENC004243 |  |
0.850 | D09DBR |  |
0.253 | ||
| ENC006133 |  |
0.760 | D0AR3J |  |
0.253 | ||
| ENC005134 |  |
0.757 | D0S0NK |  |
0.250 | ||
| ENC004468 |  |
0.739 | D0PI3Z |  |
0.250 | ||
| ENC004370 |  |
0.729 | D0M4WA |  |
0.244 | ||
| ENC004369 |  |
0.697 | D0Q0EX |  |
0.244 | ||
| ENC004120 |  |
0.691 | D0T5BC |  |
0.244 | ||
| ENC003170 |  |
0.670 | D07JZF |  |
0.239 | ||