NPs Basic Information
|
Name |
Curvularide D
|
| Molecular Formula | C18H31NO4 | |
| IUPAC Name* |
(E)-N-[(2S,3S)-1-hydroxy-3-methylpentan-2-yl]-3-[(2R)-2-methyl-3-[(2S)-4-oxohexan-2-yl]oxiran-2-yl]prop-2-enamide
|
|
| SMILES |
CC[C@H](C)[C@@H](CO)NC(=O)/C=C/[C@@]1(C(O1)[C@@H](C)CC(=O)CC)C
|
|
| InChI |
InChI=1S/C18H31NO4/c1-6-12(3)15(11-20)19-16(22)8-9-18(5)17(23-18)13(4)10-14(21)7-2/h8-9,12-13,15,17,20H,6-7,10-11H2,1-5H3,(H,19,22)/b9-8+/t12-,13-,15+,17?,18+/m0/s1
|
|
| InChIKey |
RDWBIAZAAVLQEC-LHHQPSSJSA-N
|
|
| Synonyms |
Curvularide D
|
|
| CAS | NA | |
| PubChem CID | 102046815 | |
| 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: | 325.4 | ALogp: | 1.7 |
| HBD: | 2 | HBA: | 4 |
| Rotatable Bonds: | 10 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 78.9 | Aromatic Rings: | 1 |
| Heavy Atoms: | 23 | QED Weighted: | 0.478 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.551 | MDCK Permeability: | 0.00002070 |
| Pgp-inhibitor: | 0.894 | Pgp-substrate: | 0.264 |
| Human Intestinal Absorption (HIA): | 0.007 | 20% Bioavailability (F20%): | 0.215 |
| 30% Bioavailability (F30%): | 0.011 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.828 | Plasma Protein Binding (PPB): | 32.22% |
| Volume Distribution (VD): | 0.584 | Fu: | 50.90% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.017 | CYP1A2-substrate: | 0.334 |
| CYP2C19-inhibitor: | 0.034 | CYP2C19-substrate: | 0.758 |
| CYP2C9-inhibitor: | 0.018 | CYP2C9-substrate: | 0.206 |
| CYP2D6-inhibitor: | 0.006 | CYP2D6-substrate: | 0.369 |
| CYP3A4-inhibitor: | 0.132 | CYP3A4-substrate: | 0.257 |
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ADMET: Excretion
| Clearance (CL): | 8.081 | Half-life (T1/2): | 0.841 |
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ADMET: Toxicity
| hERG Blockers: | 0.027 | Human Hepatotoxicity (H-HT): | 0.228 |
| Drug-inuced Liver Injury (DILI): | 0.498 | AMES Toxicity: | 0.452 |
| Rat Oral Acute Toxicity: | 0.065 | Maximum Recommended Daily Dose: | 0.065 |
| Skin Sensitization: | 0.576 | Carcinogencity: | 0.135 |
| Eye Corrosion: | 0.026 | Eye Irritation: | 0.216 |
| Respiratory Toxicity: | 0.497 |
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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 | ||
| ENC002937 |  |
0.718 | D05PLH |  |
0.227 | ||
| ENC002712 |  |
0.430 | D0HD9K |  |
0.200 | ||
| ENC003234 |  |
0.419 | D03LGY |  |
0.200 | ||
| ENC003711 |  |
0.419 | D0P2IW |  |
0.198 | ||
| ENC002713 |  |
0.416 | D0X4FM |  |
0.193 | ||
| ENC006086 |  |
0.322 | D0O5NK |  |
0.188 | ||
| ENC003253 |  |
0.301 | D00WUF |  |
0.187 | ||
| ENC002873 |  |
0.296 | D0ZI4H |  |
0.186 | ||
| ENC000810 |  |
0.265 | D02KBD |  |
0.186 | ||
| ENC002128 |  |
0.250 | D02RQU |  |
0.183 | ||