NPs Basic Information
|
Name |
Xylarioxide A
|
| Molecular Formula | C15H28O4 | |
| IUPAC Name* |
3-(1,2-dihydroxypropan-2-yl)-4a,5-dimethyl-1,2,3,4,5,6,7,8-octahydronaphthalene-1,8a-diol
|
|
| SMILES |
CC1CCCC2(O)C(O)CC(C(C)(O)CO)CC12C
|
|
| InChI |
InChI=1S/C15H28O4/c1-10-5-4-6-15(19)12(17)7-11(8-13(10,15)2)14(3,18)9-16/h10-12,16-19H,4-9H2,1-3H3/t10-,11-,12-,13+,14-,15+/m0/s1
|
|
| InChIKey |
JVZXAGYFXIOGAE-CTTWBBHYSA-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: | 272.38 | ALogp: | 1.1 |
| HBD: | 4 | HBA: | 4 |
| Rotatable Bonds: | 2 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 80.9 | Aromatic Rings: | 2 |
| Heavy Atoms: | 19 | QED Weighted: | 0.614 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.734 | MDCK Permeability: | 0.00002830 |
| Pgp-inhibitor: | 0.001 | Pgp-substrate: | 0.009 |
| Human Intestinal Absorption (HIA): | 0.069 | 20% Bioavailability (F20%): | 0.006 |
| 30% Bioavailability (F30%): | 0.004 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.973 | Plasma Protein Binding (PPB): | 67.62% |
| Volume Distribution (VD): | 1.05 | Fu: | 32.16% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.013 | CYP1A2-substrate: | 0.211 |
| CYP2C19-inhibitor: | 0.01 | CYP2C19-substrate: | 0.828 |
| CYP2C9-inhibitor: | 0.017 | CYP2C9-substrate: | 0.253 |
| CYP2D6-inhibitor: | 0.002 | CYP2D6-substrate: | 0.221 |
| CYP3A4-inhibitor: | 0.049 | CYP3A4-substrate: | 0.223 |
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ADMET: Excretion
| Clearance (CL): | 7.248 | Half-life (T1/2): | 0.529 |
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ADMET: Toxicity
| hERG Blockers: | 0.032 | Human Hepatotoxicity (H-HT): | 0.209 |
| Drug-inuced Liver Injury (DILI): | 0.027 | AMES Toxicity: | 0.022 |
| Rat Oral Acute Toxicity: | 0.086 | Maximum Recommended Daily Dose: | 0.07 |
| Skin Sensitization: | 0.248 | Carcinogencity: | 0.029 |
| Eye Corrosion: | 0.003 | Eye Irritation: | 0.041 |
| Respiratory Toxicity: | 0.031 |
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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 | ||
| ENC004725 |  |
0.515 | D07QKN |  |
0.302 | ||
| ENC004723 |  |
0.515 | D07DVK |  |
0.276 | ||
| ENC004726 |  |
0.515 | D0IT2G |  |
0.276 | ||
| ENC004724 |  |
0.515 | D0CW1P |  |
0.276 | ||
| ENC003786 |  |
0.493 | D08PIQ |  |
0.268 | ||
| ENC003658 |  |
0.471 | D0R7JT |  |
0.255 | ||
| ENC003599 |  |
0.471 | D0FL5V |  |
0.250 | ||
| ENC004727 |  |
0.463 | D03HYX |  |
0.250 | ||
| ENC004728 |  |
0.463 | D03BLF |  |
0.250 | ||
| ENC002684 |  |
0.463 | D0L2LS |  |
0.250 | ||