NPs Basic Information
|
Name |
Xylarioxide D
|
| Molecular Formula | C23H42O8 | |
| IUPAC Name* |
2-[2-(3,8-dihydroxy-3,8-dimethyl-1,2,3a,4,5,6,7,8a-octahydroazulen-5-yl)propan-2-yloxymethyl]-6-ethoxyoxane-3,4,5-triol
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| SMILES |
CCOC1OC(COC(C)(C)C2CCC(C)(O)C3CCC(C)(O)C3C2)C(O)C(O)C1O
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| InChI |
InChI=1S/C23H42O8/c1-6-29-20-19(26)18(25)17(24)16(31-20)12-30-21(2,3)13-7-9-22(4,27)14-8-10-23(5,28)15(14)11-13/h13-20,24-28H,6-12H2,1-5H3/t13-,14-,15-,16-,17-,18+,19+,20+,22-,23-/m1/s1
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| InChIKey |
QCTYOVJLKQVZMO-YDNOGGJGSA-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: | 446.58 | ALogp: | 1.0 |
| HBD: | 5 | HBA: | 8 |
| Rotatable Bonds: | 6 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 128.8 | Aromatic Rings: | 3 |
| Heavy Atoms: | 31 | QED Weighted: | 0.414 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.819 | MDCK Permeability: | 0.00004870 |
| Pgp-inhibitor: | 0.059 | Pgp-substrate: | 0.053 |
| Human Intestinal Absorption (HIA): | 0.434 | 20% Bioavailability (F20%): | 0.173 |
| 30% Bioavailability (F30%): | 0.042 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.113 | Plasma Protein Binding (PPB): | 58.93% |
| Volume Distribution (VD): | 0.69 | Fu: | 26.95% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.002 | CYP1A2-substrate: | 0.263 |
| CYP2C19-inhibitor: | 0.004 | CYP2C19-substrate: | 0.761 |
| CYP2C9-inhibitor: | 0.002 | CYP2C9-substrate: | 0.131 |
| CYP2D6-inhibitor: | 0.002 | CYP2D6-substrate: | 0.156 |
| CYP3A4-inhibitor: | 0.012 | CYP3A4-substrate: | 0.108 |
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ADMET: Excretion
| Clearance (CL): | 1.59 | Half-life (T1/2): | 0.152 |
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ADMET: Toxicity
| hERG Blockers: | 0.04 | Human Hepatotoxicity (H-HT): | 0.133 |
| Drug-inuced Liver Injury (DILI): | 0.042 | AMES Toxicity: | 0.122 |
| Rat Oral Acute Toxicity: | 0.073 | Maximum Recommended Daily Dose: | 0.012 |
| Skin Sensitization: | 0.022 | Carcinogencity: | 0.028 |
| Eye Corrosion: | 0.003 | Eye Irritation: | 0.007 |
| Respiratory Toxicity: | 0.016 |
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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 | ||
| ENC004546 |  |
0.457 | D0S0NK |  |
0.331 | ||
| ENC004547 |  |
0.457 | D04RYU |  |
0.308 | ||
| ENC001062 |  |
0.379 | D0AR3J |  |
0.300 | ||
| ENC003068 |  |
0.379 | D0M2QH |  |
0.299 | ||
| ENC002051 |  |
0.376 | D0M4WA |  |
0.299 | ||
| ENC005066 |  |
0.376 | D0Y5ZA |  |
0.295 | ||
| ENC005497 |  |
0.376 | D0T5BC |  |
0.283 | ||
| ENC004550 |  |
0.367 | D0OR2L |  |
0.276 | ||
| ENC001889 |  |
0.352 | D0PI3Z |  |
0.272 | ||
| ENC001769 |  |
0.352 | D03ZTE |  |
0.270 | ||