NPs Basic Information
|
Name |
xylarodon B
|
| Molecular Formula | C12H18O4 | |
| IUPAC Name* |
4,5-dihydroxy-2-(hydroxymethyl)-3-pent-1-enylcyclohex-2-en-1-one
|
|
| SMILES |
CCCC=CC1=C(CO)C(=O)CC(O)C1O
|
|
| InChI |
InChI=1S/C12H18O4/c1-2-3-4-5-8-9(7-13)10(14)6-11(15)12(8)16/h4-5,11-13,15-16H,2-3,6-7H2,1H3/b5-4+/t11-,12+/m0/s1
|
|
| InChIKey |
LAOBWCSLYLOFMY-RUULKOMLSA-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: | 226.27 | ALogp: | 0.3 |
| HBD: | 3 | HBA: | 4 |
| Rotatable Bonds: | 4 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 77.8 | Aromatic Rings: | 1 |
| Heavy Atoms: | 16 | QED Weighted: | 0.66 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.861 | MDCK Permeability: | 0.00001740 |
| Pgp-inhibitor: | 0.002 | Pgp-substrate: | 0.007 |
| Human Intestinal Absorption (HIA): | 0.575 | 20% Bioavailability (F20%): | 0.995 |
| 30% Bioavailability (F30%): | 0.999 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.013 | Plasma Protein Binding (PPB): | 76.74% |
| Volume Distribution (VD): | 0.482 | Fu: | 15.53% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.682 | CYP1A2-substrate: | 0.753 |
| CYP2C19-inhibitor: | 0.034 | CYP2C19-substrate: | 0.065 |
| CYP2C9-inhibitor: | 0.052 | CYP2C9-substrate: | 0.557 |
| CYP2D6-inhibitor: | 0.363 | CYP2D6-substrate: | 0.422 |
| CYP3A4-inhibitor: | 0.034 | CYP3A4-substrate: | 0.096 |
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ADMET: Excretion
| Clearance (CL): | 12.444 | Half-life (T1/2): | 0.956 |
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ADMET: Toxicity
| hERG Blockers: | 0.017 | Human Hepatotoxicity (H-HT): | 0.036 |
| Drug-inuced Liver Injury (DILI): | 0.035 | AMES Toxicity: | 0.772 |
| Rat Oral Acute Toxicity: | 0.07 | Maximum Recommended Daily Dose: | 0.015 |
| Skin Sensitization: | 0.942 | Carcinogencity: | 0.064 |
| Eye Corrosion: | 0.011 | Eye Irritation: | 0.896 |
| Respiratory Toxicity: | 0.24 |
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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 | ||
| ENC004769 |  |
0.467 | D06FEA |  |
0.244 | ||
| ENC005862 |  |
0.377 | D0HR8Z |  |
0.239 | ||
| ENC005293 |  |
0.369 | D0N3NO |  |
0.232 | ||
| ENC003431 |  |
0.369 | D0I4DQ |  |
0.217 | ||
| ENC004326 |  |
0.329 | D0V0IX |  |
0.215 | ||
| ENC002511 |  |
0.329 | D03TGJ |  |
0.213 | ||
| ENC004509 |  |
0.328 | D09ANG |  |
0.206 | ||
| ENC004325 |  |
0.325 | D09SRR |  |
0.204 | ||
| ENC002781 |  |
0.324 | D0CL9S |  |
0.203 | ||
| ENC002782 |  |
0.319 | D0D0ZD |  |
0.194 | ||