NPs Basic Information
|
Name |
Epoxyjanthitriol
|
| Molecular Formula | C10H16O4 | |
| IUPAC Name* |
5-(2-hydroxypropan-2-yl)-2,6-dioxatricyclo[5.2.0.01,3]nonan-4-ol
|
|
| SMILES |
CC(C)(O)C1OC2CCC23OC3C1O
|
|
| InChI |
InChI=1S/C10H16O4/c1-9(2,12)7-6(11)8-10(14-8)4-3-5(10)13-7/h5-8,11-12H,3-4H2,1-2H3/t5?,6-,7+,8-,10+/m1/s1
|
|
| InChIKey |
QZBYTYHCXBVZLR-ROCUDBEBSA-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: | 200.23 | ALogp: | -0.2 |
| HBD: | 2 | HBA: | 4 |
| Rotatable Bonds: | 1 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 62.2 | Aromatic Rings: | 3 |
| Heavy Atoms: | 14 | QED Weighted: | 0.595 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.675 | MDCK Permeability: | 0.00017768 |
| Pgp-inhibitor: | 0 | Pgp-substrate: | 0.041 |
| Human Intestinal Absorption (HIA): | 0.021 | 20% Bioavailability (F20%): | 0.007 |
| 30% Bioavailability (F30%): | 0.006 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.884 | Plasma Protein Binding (PPB): | 18.81% |
| Volume Distribution (VD): | 1.428 | Fu: | 73.78% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.014 | CYP1A2-substrate: | 0.2 |
| CYP2C19-inhibitor: | 0.012 | CYP2C19-substrate: | 0.662 |
| CYP2C9-inhibitor: | 0.007 | CYP2C9-substrate: | 0.08 |
| CYP2D6-inhibitor: | 0.01 | CYP2D6-substrate: | 0.381 |
| CYP3A4-inhibitor: | 0.008 | CYP3A4-substrate: | 0.122 |
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ADMET: Excretion
| Clearance (CL): | 9.94 | Half-life (T1/2): | 0.483 |
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ADMET: Toxicity
| hERG Blockers: | 0.023 | Human Hepatotoxicity (H-HT): | 0.184 |
| Drug-inuced Liver Injury (DILI): | 0.032 | AMES Toxicity: | 0.094 |
| Rat Oral Acute Toxicity: | 0.201 | Maximum Recommended Daily Dose: | 0.035 |
| Skin Sensitization: | 0.122 | Carcinogencity: | 0.339 |
| Eye Corrosion: | 0.003 | Eye Irritation: | 0.02 |
| Respiratory Toxicity: | 0.657 |
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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 | ||
| ENC005559 |  |
0.579 | D07QKN |  |
0.273 | ||
| ENC005560 |  |
0.400 | D0N6FH |  |
0.221 | ||
| ENC003627 |  |
0.385 | D0Z4EI |  |
0.196 | ||
| ENC004975 |  |
0.373 | D07HZY |  |
0.185 | ||
| ENC004333 |  |
0.357 | D03XOC |  |
0.180 | ||
| ENC005558 |  |
0.338 | D0T2PL |  |
0.176 | ||
| ENC001966 |  |
0.327 | D0N1TP |  |
0.176 | ||
| ENC002249 |  |
0.297 | D0Y5ZA |  |
0.176 | ||
| ENC002248 |  |
0.297 | D05BTM |  |
0.176 | ||
| ENC004256 |  |
0.296 | D04CSZ |  |
0.175 | ||