NPs Basic Information
|
Name |
Dothiorelone C
|
| Molecular Formula | C18H26O6 | |
| IUPAC Name* |
ethyl 2-[3,5-dihydroxy-2-(8-hydroxyoctanoyl)phenyl]acetate
|
|
| SMILES |
CCOC(=O)CC1=C(C(=CC(=C1)O)O)C(=O)CCCCCCCO
|
|
| InChI |
InChI=1S/C18H26O6/c1-2-24-17(23)11-13-10-14(20)12-16(22)18(13)15(21)8-6-4-3-5-7-9-19/h10,12,19-20,22H,2-9,11H2,1H3
|
|
| InChIKey |
FSTRTPBXQDEUQS-UHFFFAOYSA-N
|
|
| Synonyms |
Dothiorelone C
|
|
| CAS | NA | |
| PubChem CID | 86042113 | |
| ChEMBL ID | NA |
*Note: the IUPAC Name was collected from PubChem.
Chemical Classification: |
|
|
|---|
——————————————————————————————————————————
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: | 3.0 |
| HBD: | 3 | HBA: | 6 |
| Rotatable Bonds: | 12 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 104.0 | Aromatic Rings: | 1 |
| Heavy Atoms: | 24 | QED Weighted: | 0.324 |
——————————————————————————————————————————
NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.775 | MDCK Permeability: | 0.00003480 |
| Pgp-inhibitor: | 0.027 | Pgp-substrate: | 0.009 |
| Human Intestinal Absorption (HIA): | 0.03 | 20% Bioavailability (F20%): | 0.997 |
| 30% Bioavailability (F30%): | 0.989 |
——————————————————————————————————————————
ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.307 | Plasma Protein Binding (PPB): | 58.50% |
| Volume Distribution (VD): | 0.747 | Fu: | 40.07% |
——————————————————————————————————————————
ADMET: Metabolism
| CYP1A2-inhibitor: | 0.934 | CYP1A2-substrate: | 0.215 |
| CYP2C19-inhibitor: | 0.832 | CYP2C19-substrate: | 0.066 |
| CYP2C9-inhibitor: | 0.813 | CYP2C9-substrate: | 0.911 |
| CYP2D6-inhibitor: | 0.681 | CYP2D6-substrate: | 0.099 |
| CYP3A4-inhibitor: | 0.814 | CYP3A4-substrate: | 0.146 |
——————————————————————————————————————————
ADMET: Excretion
| Clearance (CL): | 12.828 | Half-life (T1/2): | 0.938 |
——————————————————————————————————————————
ADMET: Toxicity
| hERG Blockers: | 0.062 | Human Hepatotoxicity (H-HT): | 0.086 |
| Drug-inuced Liver Injury (DILI): | 0.735 | AMES Toxicity: | 0.466 |
| Rat Oral Acute Toxicity: | 0.032 | Maximum Recommended Daily Dose: | 0.019 |
| Skin Sensitization: | 0.822 | Carcinogencity: | 0.077 |
| Eye Corrosion: | 0.006 | Eye Irritation: | 0.694 |
| Respiratory Toxicity: | 0.21 |
——————————————————————————————————————————
*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 | ||
| ENC002055 |  |
0.817 | D0G2KD |  |
0.362 | ||
| ENC003189 |  |
0.747 | D0E4WR |  |
0.329 | ||
| ENC004914 |  |
0.701 | D0MM8N |  |
0.294 | ||
| ENC002047 |  |
0.685 | D03ZJE |  |
0.289 | ||
| ENC004670 |  |
0.676 | D05PHH |  |
0.287 | ||
| ENC003972 |  |
0.633 | D0AY9Q |  |
0.286 | ||
| ENC002685 |  |
0.620 | D0Z5BC |  |
0.275 | ||
| ENC005383 |  |
0.585 | D07ILQ |  |
0.273 | ||
| ENC004818 |  |
0.568 | D0O1PH |  |
0.269 | ||
| ENC000964 |  |
0.563 | D0XN8C |  |
0.263 | ||