NPs Basic Information
|
Name |
Curvularide C
|
| Molecular Formula | C19H37NO5 | |
| IUPAC Name* |
(E,4R,5S,6S,8R)-5,8-dihydroxy-N-[(2S,3S)-1-hydroxy-3-methylpentan-2-yl]-4-methoxy-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)OC
|
|
| InChI |
InChI=1S/C19H37NO5/c1-7-13(3)16(12-21)20-17(23)9-10-19(5,25-6)18(24)14(4)11-15(22)8-2/h9-10,13-16,18,21-22,24H,7-8,11-12H2,1-6H3,(H,20,23)/b10-9+/t13-,14-,15+,16+,18-,19+/m0/s1
|
|
| InChIKey |
BZLIDAVUQDTJQF-HWTFSWDCSA-N
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|
| Synonyms |
Curvularide C
|
|
| CAS | NA | |
| PubChem CID | 49818157 | |
| 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: | 359.5 | ALogp: | 1.8 |
| HBD: | 4 | HBA: | 5 |
| Rotatable Bonds: | 12 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 99.0 | Aromatic Rings: | 0 |
| Heavy Atoms: | 25 | QED Weighted: | 0.4 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.897 | MDCK Permeability: | 0.00002860 |
| Pgp-inhibitor: | 0.448 | Pgp-substrate: | 0.968 |
| Human Intestinal Absorption (HIA): | 0.017 | 20% Bioavailability (F20%): | 0.166 |
| 30% Bioavailability (F30%): | 0.004 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.24 | Plasma Protein Binding (PPB): | 32.55% |
| Volume Distribution (VD): | 0.731 | Fu: | 48.29% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.017 | CYP1A2-substrate: | 0.43 |
| CYP2C19-inhibitor: | 0.024 | CYP2C19-substrate: | 0.834 |
| CYP2C9-inhibitor: | 0.014 | CYP2C9-substrate: | 0.182 |
| CYP2D6-inhibitor: | 0.003 | CYP2D6-substrate: | 0.169 |
| CYP3A4-inhibitor: | 0.065 | CYP3A4-substrate: | 0.396 |
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ADMET: Excretion
| Clearance (CL): | 8.196 | Half-life (T1/2): | 0.838 |
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ADMET: Toxicity
| hERG Blockers: | 0.056 | Human Hepatotoxicity (H-HT): | 0.439 |
| Drug-inuced Liver Injury (DILI): | 0.151 | AMES Toxicity: | 0.08 |
| Rat Oral Acute Toxicity: | 0.018 | Maximum Recommended Daily Dose: | 0.04 |
| Skin Sensitization: | 0.63 | Carcinogencity: | 0.332 |
| Eye Corrosion: | 0.015 | Eye Irritation: | 0.525 |
| Respiratory Toxicity: | 0.747 |
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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 | ||
| ENC002712 |  |
0.789 | D03KIA |  |
0.222 | ||
| ENC002937 |  |
0.556 | D05PLH |  |
0.217 | ||
| ENC003711 |  |
0.448 | D0AY7K |  |
0.200 | ||
| ENC003222 |  |
0.416 | D03SVX |  |
0.199 | ||
| ENC003234 |  |
0.380 | D08QME |  |
0.198 | ||
| ENC004454 |  |
0.341 | D07SJT |  |
0.198 | ||
| ENC006086 |  |
0.293 | D02RQU |  |
0.197 | ||
| ENC005376 |  |
0.292 | D0L5FY |  |
0.194 | ||
| ENC003253 |  |
0.289 | D03XTC |  |
0.194 | ||
| ENC001171 |  |
0.284 | D0HD9K |  |
0.193 | ||