NPs Basic Information
|
Name |
Curvularide A
|
| Molecular Formula | C18H35NO5 | |
| IUPAC Name* |
(E,4R,5S,6S,8R)-4,5,8-trihydroxy-N-[(2S,3S)-1-hydroxy-3-methylpentan-2-yl]-4,6-dimethyldec-2-enamide
|
|
| SMILES |
CC[C@H](C)[C@@H](CO)NC(=O)/C=C/[C@](C)([C@H]([C@@H](C)C[C@@H](CC)O)O)O
|
|
| InChI |
InChI=1S/C18H35NO5/c1-6-12(3)15(11-20)19-16(22)8-9-18(5,24)17(23)13(4)10-14(21)7-2/h8-9,12-15,17,20-21,23-24H,6-7,10-11H2,1-5H3,(H,19,22)/b9-8+/t12-,13-,14+,15+,17-,18+/m0/s1
|
|
| InChIKey |
JNKVLRPMBOJUOI-WXDFVLQISA-N
|
|
| Synonyms |
Curvularide A
|
|
| CAS | NA | |
| PubChem CID | 49818155 | |
| 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: | 345.5 | ALogp: | 1.2 |
| HBD: | 5 | HBA: | 5 |
| Rotatable Bonds: | 11 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 110.0 | Aromatic Rings: | 0 |
| Heavy Atoms: | 24 | QED Weighted: | 0.364 |
——————————————————————————————————————————
NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.963 | MDCK Permeability: | 0.00009220 |
| Pgp-inhibitor: | 0.03 | Pgp-substrate: | 0.972 |
| Human Intestinal Absorption (HIA): | 0.05 | 20% Bioavailability (F20%): | 0.011 |
| 30% Bioavailability (F30%): | 0.003 |
——————————————————————————————————————————
ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.347 | Plasma Protein Binding (PPB): | 31.99% |
| Volume Distribution (VD): | 0.561 | Fu: | 47.42% |
——————————————————————————————————————————
ADMET: Metabolism
| CYP1A2-inhibitor: | 0.02 | CYP1A2-substrate: | 0.204 |
| CYP2C19-inhibitor: | 0.023 | CYP2C19-substrate: | 0.756 |
| CYP2C9-inhibitor: | 0.009 | CYP2C9-substrate: | 0.54 |
| CYP2D6-inhibitor: | 0.002 | CYP2D6-substrate: | 0.099 |
| CYP3A4-inhibitor: | 0.03 | CYP3A4-substrate: | 0.243 |
——————————————————————————————————————————
ADMET: Excretion
| Clearance (CL): | 6.436 | Half-life (T1/2): | 0.824 |
——————————————————————————————————————————
ADMET: Toxicity
| hERG Blockers: | 0.06 | Human Hepatotoxicity (H-HT): | 0.395 |
| Drug-inuced Liver Injury (DILI): | 0.244 | AMES Toxicity: | 0.036 |
| Rat Oral Acute Toxicity: | 0.009 | Maximum Recommended Daily Dose: | 0.059 |
| Skin Sensitization: | 0.524 | Carcinogencity: | 0.127 |
| Eye Corrosion: | 0.011 | Eye Irritation: | 0.718 |
| Respiratory Toxicity: | 0.583 |
——————————————————————————————————————————
*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 | ||
| ENC002713 |  |
0.789 | D05PLH |  |
0.211 | ||
| ENC002937 |  |
0.577 | D06HZY |  |
0.211 | ||
| ENC003711 |  |
0.482 | D03KIA |  |
0.208 | ||
| ENC003222 |  |
0.430 | D08QME |  |
0.205 | ||
| ENC003234 |  |
0.395 | D07SJT |  |
0.205 | ||
| ENC004454 |  |
0.368 | D02RQU |  |
0.202 | ||
| ENC003253 |  |
0.312 | D0VM8K |  |
0.200 | ||
| ENC002873 |  |
0.293 | D0T6VD |  |
0.198 | ||
| ENC006086 |  |
0.289 | D02KFP |  |
0.196 | ||
| ENC005376 |  |
0.287 | D08HUC |  |
0.189 | ||