NPs Basic Information
|
Name |
Dothiorelone A
|
| Molecular Formula | C18H26O6 | |
| IUPAC Name* |
ethyl 2-[3,5-dihydroxy-2-[(7R)-7-hydroxyoctanoyl]phenyl]acetate
|
|
| SMILES |
CCOC(=O)CC1=C(C(=CC(=C1)O)O)C(=O)CCCCC[C@@H](C)O
|
|
| InChI |
InChI=1S/C18H26O6/c1-3-24-17(23)10-13-9-14(20)11-16(22)18(13)15(21)8-6-4-5-7-12(2)19/h9,11-12,19-20,22H,3-8,10H2,1-2H3/t12-/m1/s1
|
|
| InChIKey |
KWCIEJXMYLWALF-GFCCVEGCSA-N
|
|
| Synonyms |
Dothiorelone A
|
|
| CAS | NA | |
| PubChem CID | 101807577 | |
| ChEMBL ID | NA |
*Note: the IUPAC Name was collected from PubChem.
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: | 338.4 | ALogp: | 2.9 |
| HBD: | 3 | HBA: | 6 |
| Rotatable Bonds: | 11 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 104.0 | Aromatic Rings: | 1 |
| Heavy Atoms: | 24 | QED Weighted: | 0.343 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.752 | MDCK Permeability: | 0.00002170 |
| Pgp-inhibitor: | 0.007 | Pgp-substrate: | 0.255 |
| Human Intestinal Absorption (HIA): | 0.016 | 20% Bioavailability (F20%): | 0.799 |
| 30% Bioavailability (F30%): | 0.64 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.157 | Plasma Protein Binding (PPB): | 60.06% |
| Volume Distribution (VD): | 0.796 | Fu: | 39.93% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.957 | CYP1A2-substrate: | 0.416 |
| CYP2C19-inhibitor: | 0.919 | CYP2C19-substrate: | 0.085 |
| CYP2C9-inhibitor: | 0.889 | CYP2C9-substrate: | 0.95 |
| CYP2D6-inhibitor: | 0.816 | CYP2D6-substrate: | 0.142 |
| CYP3A4-inhibitor: | 0.762 | CYP3A4-substrate: | 0.17 |
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ADMET: Excretion
| Clearance (CL): | 12.484 | Half-life (T1/2): | 0.913 |
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ADMET: Toxicity
| hERG Blockers: | 0.039 | Human Hepatotoxicity (H-HT): | 0.116 |
| Drug-inuced Liver Injury (DILI): | 0.677 | AMES Toxicity: | 0.332 |
| Rat Oral Acute Toxicity: | 0.042 | Maximum Recommended Daily Dose: | 0.524 |
| Skin Sensitization: | 0.558 | Carcinogencity: | 0.069 |
| Eye Corrosion: | 0.004 | Eye Irritation: | 0.563 |
| Respiratory Toxicity: | 0.207 |
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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 | ||
| ENC002685 |  |
0.841 | D0G2KD |  |
0.351 | ||
| ENC004914 |  |
0.831 | D05PHH |  |
0.290 | ||
| ENC002055 |  |
0.778 | D0AY9Q |  |
0.274 | ||
| ENC003027 |  |
0.747 | D0E4WR |  |
0.266 | ||
| ENC002047 |  |
0.649 | D0ZI4H |  |
0.263 | ||
| ENC003741 |  |
0.641 | D0Y6KO |  |
0.261 | ||
| ENC004669 |  |
0.641 | D03LGG |  |
0.260 | ||
| ENC000964 |  |
0.594 | D0U5CE |  |
0.260 | ||
| ENC005383 |  |
0.575 | D0D9NY |  |
0.255 | ||
| ENC003972 |  |
0.561 | D0I4DQ |  |
0.252 | ||