NPs Basic Information
|
Name |
xyloketal K
|
| Molecular Formula | C14H18O3 | |
| IUPAC Name* |
3,7,9a-trimethyl-2,3,3a,4-tetrahydrofuro[2,3-b]chromen-5-ol
|
|
| SMILES |
Cc1cc(O)c2c(c1)OC1(C)OCC(C)C1C2
|
|
| InChI |
InChI=1S/C14H18O3/c1-8-4-12(15)10-6-11-9(2)7-16-14(11,3)17-13(10)5-8/h4-5,9,11,15H,6-7H2,1-3H3/t9-,11+,14+/m0/s1
|
|
| InChIKey |
XDAVSCWIBISRRM-DRCTWCGVSA-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: | 234.29 | ALogp: | 2.6 |
| HBD: | 1 | HBA: | 3 |
| Rotatable Bonds: | 0 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 38.7 | Aromatic Rings: | 3 |
| Heavy Atoms: | 17 | QED Weighted: | 0.747 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.597 | MDCK Permeability: | 0.00002080 |
| Pgp-inhibitor: | 0.003 | Pgp-substrate: | 0.023 |
| Human Intestinal Absorption (HIA): | 0.004 | 20% Bioavailability (F20%): | 0.033 |
| 30% Bioavailability (F30%): | 0.068 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.51 | Plasma Protein Binding (PPB): | 94.22% |
| Volume Distribution (VD): | 1.186 | Fu: | 4.04% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.225 | CYP1A2-substrate: | 0.764 |
| CYP2C19-inhibitor: | 0.176 | CYP2C19-substrate: | 0.88 |
| CYP2C9-inhibitor: | 0.109 | CYP2C9-substrate: | 0.65 |
| CYP2D6-inhibitor: | 0.04 | CYP2D6-substrate: | 0.884 |
| CYP3A4-inhibitor: | 0.138 | CYP3A4-substrate: | 0.541 |
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ADMET: Excretion
| Clearance (CL): | 15.082 | Half-life (T1/2): | 0.408 |
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ADMET: Toxicity
| hERG Blockers: | 0.021 | Human Hepatotoxicity (H-HT): | 0.71 |
| Drug-inuced Liver Injury (DILI): | 0.596 | AMES Toxicity: | 0.109 |
| Rat Oral Acute Toxicity: | 0.079 | Maximum Recommended Daily Dose: | 0.103 |
| Skin Sensitization: | 0.531 | Carcinogencity: | 0.849 |
| Eye Corrosion: | 0.003 | Eye Irritation: | 0.051 |
| Respiratory Toxicity: | 0.622 |
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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 | ||
| ENC002088 |  |
0.741 | D0P1FO |  |
0.291 | ||
| ENC004832 |  |
0.732 | D0L7AS |  |
0.260 | ||
| ENC002560 |  |
0.644 | D06GIP |  |
0.246 | ||
| ENC002710 |  |
0.444 | D0K7LU |  |
0.231 | ||
| ENC004755 |  |
0.372 | D0W6DG |  |
0.221 | ||
| ENC002175 |  |
0.355 | D0S5CH |  |
0.211 | ||
| ENC004137 |  |
0.322 | D0O1UZ |  |
0.209 | ||
| ENC006120 |  |
0.318 | D07GRH |  |
0.203 | ||
| ENC004423 |  |
0.318 | D04JHN |  |
0.202 | ||
| ENC004425 |  |
0.318 | D03XES |  |
0.200 | ||