NPs Basic Information
|
Name |
Mortieridinone
|
| Molecular Formula | C29H47NO5 | |
| IUPAC Name* |
3-[3-(4,6-dimethyloct-2-en-2-yl)-4-methylcyclohexyl]-4-hydroxy-1-methyl-5-(1,2,4-trihydroxycyclohexyl)pyridin-2-one
|
|
| SMILES |
CCC(C)CC(C)C=C(C)C1CC(c2c(O)c(C3(O)CCC(O)CC3O)cn(C)c2=O)CCC1C
|
|
| InChI |
InChI=1S/C29H47NO5/c1-7-17(2)12-18(3)13-20(5)23-14-21(9-8-19(23)4)26-27(33)24(16-30(6)28(26)34)29(35)11-10-22(31)15-25(29)32/h13,16-19,21-23,25,31-33,35H,7-12,14-15H2,1-6H3/b20-13+
|
|
| InChIKey |
PSKYIWGILKJIDL-DEDYPNTBSA-N
|
|
| Synonyms |
NA
|
|
| CAS | NA | |
| PubChem CID | NA | |
| ChEMBL ID | NA |
*Note: the IUPAC Name was calculated by STOUT. Reference: PMID:33906675.
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: | 489.7 | ALogp: | 4.7 |
| HBD: | 4 | HBA: | 6 |
| Rotatable Bonds: | 7 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 102.9 | Aromatic Rings: | 3 |
| Heavy Atoms: | 35 | QED Weighted: | 0.397 |
——————————————————————————————————————————
NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.737 | MDCK Permeability: | 0.00001210 |
| Pgp-inhibitor: | 0.092 | Pgp-substrate: | 0.794 |
| Human Intestinal Absorption (HIA): | 0.275 | 20% Bioavailability (F20%): | 0.277 |
| 30% Bioavailability (F30%): | 0.024 |
——————————————————————————————————————————
ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.944 | Plasma Protein Binding (PPB): | 97.53% |
| Volume Distribution (VD): | 1.168 | Fu: | 2.60% |
——————————————————————————————————————————
ADMET: Metabolism
| CYP1A2-inhibitor: | 0.028 | CYP1A2-substrate: | 0.909 |
| CYP2C19-inhibitor: | 0.026 | CYP2C19-substrate: | 0.939 |
| CYP2C9-inhibitor: | 0.286 | CYP2C9-substrate: | 0.973 |
| CYP2D6-inhibitor: | 0 | CYP2D6-substrate: | 0.328 |
| CYP3A4-inhibitor: | 0.458 | CYP3A4-substrate: | 0.792 |
——————————————————————————————————————————
ADMET: Excretion
| Clearance (CL): | 12.381 | Half-life (T1/2): | 0.037 |
——————————————————————————————————————————
ADMET: Toxicity
| hERG Blockers: | 0.037 | Human Hepatotoxicity (H-HT): | 0.619 |
| Drug-inuced Liver Injury (DILI): | 0.026 | AMES Toxicity: | 0.019 |
| Rat Oral Acute Toxicity: | 0.785 | Maximum Recommended Daily Dose: | 0.769 |
| Skin Sensitization: | 0.152 | Carcinogencity: | 0.042 |
| Eye Corrosion: | 0.003 | Eye Irritation: | 0.008 |
| Respiratory Toxicity: | 0.824 |
——————————————————————————————————————————
*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 | ||
| ENC002822 |  |
0.621 | D0OR2L |  |
0.272 | ||
| ENC002361 |  |
0.508 | D03ZTE |  |
0.257 | ||
| ENC003476 |  |
0.438 | D0G3SH |  |
0.257 | ||
| ENC003004 |  |
0.438 | D0M4WA |  |
0.257 | ||
| ENC004957 |  |
0.433 | D0Y7LD |  |
0.255 | ||
| ENC002816 |  |
0.371 | D0W2EK |  |
0.253 | ||
| ENC004958 |  |
0.363 | D08SVH |  |
0.248 | ||
| ENC003767 |  |
0.295 | D05BTM |  |
0.231 | ||
| ENC005016 |  |
0.284 | D0G5CF |  |
0.231 | ||
| ENC005209 |  |
0.281 | D0N1TP |  |
0.231 | ||