NPs Basic Information
|
Name |
Xylarianin C
|
| Molecular Formula | C12H18O6 | |
| IUPAC Name* |
6-acetyloxy-2-(1-methoxy-1-oxopropan-2-yl)hex-2-enoicacid
|
|
| SMILES |
COC(=O)C(C)C(=CCCCOC(C)=O)C(=O)O
|
|
| InChI |
InChI=1S/C12H18O6/c1-8(12(16)17-3)10(11(14)15)6-4-5-7-18-9(2)13/h6,8H,4-5,7H2,1-3H3,(H,14,15)/b10-6+/t8-/m1/s1
|
|
| InChIKey |
QQBYQQRPMFGUCY-VSBFRKNKSA-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: | 258.27 | ALogp: | 1.1 |
| HBD: | 1 | HBA: | 5 |
| Rotatable Bonds: | 7 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 89.9 | Aromatic Rings: | 0 |
| Heavy Atoms: | 18 | QED Weighted: | 0.424 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -5.084 | MDCK Permeability: | 0.00009680 |
| Pgp-inhibitor: | 0.058 | Pgp-substrate: | 0.003 |
| Human Intestinal Absorption (HIA): | 0.013 | 20% Bioavailability (F20%): | 0.917 |
| 30% Bioavailability (F30%): | 0.986 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.34 | Plasma Protein Binding (PPB): | 44.87% |
| Volume Distribution (VD): | 0.25 | Fu: | 57.12% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.23 | CYP1A2-substrate: | 0.462 |
| CYP2C19-inhibitor: | 0.076 | CYP2C19-substrate: | 0.064 |
| CYP2C9-inhibitor: | 0.247 | CYP2C9-substrate: | 0.429 |
| CYP2D6-inhibitor: | 0.234 | CYP2D6-substrate: | 0.139 |
| CYP3A4-inhibitor: | 0.019 | CYP3A4-substrate: | 0.158 |
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ADMET: Excretion
| Clearance (CL): | 3.896 | Half-life (T1/2): | 0.903 |
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ADMET: Toxicity
| hERG Blockers: | 0.009 | Human Hepatotoxicity (H-HT): | 0.041 |
| Drug-inuced Liver Injury (DILI): | 0.238 | AMES Toxicity: | 0.014 |
| Rat Oral Acute Toxicity: | 0.006 | Maximum Recommended Daily Dose: | 0.013 |
| Skin Sensitization: | 0.315 | Carcinogencity: | 0.027 |
| Eye Corrosion: | 0.555 | Eye Irritation: | 0.916 |
| Respiratory Toxicity: | 0.06 |
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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 | ||
| ENC002991 |  |
0.648 | D0Q6DX |  |
0.323 | ||
| ENC003534 |  |
0.644 | D02GIU |  |
0.279 | ||
| ENC005934 |  |
0.517 | D0Q9HF |  |
0.263 | ||
| ENC005324 |  |
0.458 | D02KBD |  |
0.239 | ||
| ENC004866 |  |
0.458 | D07WXE |  |
0.232 | ||
| ENC001885 |  |
0.458 | D03KYG |  |
0.229 | ||
| ENC004920 |  |
0.433 | D0K3LW |  |
0.228 | ||
| ENC005356 |  |
0.368 | D0G4JI |  |
0.224 | ||
| ENC000319 |  |
0.355 | D05PLH |  |
0.221 | ||
| ENC002702 |  |
0.338 | D0ZK8H |  |
0.218 | ||