NPs Basic Information
|
Name |
(3R,4R,5S,6R)-4-hydroxy-3,5-dimethyl-6-[(E,3S)-3-methylpent-1-enyl]oxan-2-one
|
| Molecular Formula | C13H22O3 | |
| IUPAC Name* |
(3R,4R,5S,6R)-4-hydroxy-3,5-dimethyl-6-[(E,3S)-3-methylpent-1-enyl]oxan-2-one
|
|
| SMILES |
CC[C@H](C)/C=C/[C@@H]1[C@H]([C@H]([C@H](C(=O)O1)C)O)C
|
|
| InChI |
InChI=1S/C13H22O3/c1-5-8(2)6-7-11-9(3)12(14)10(4)13(15)16-11/h6-12,14H,5H2,1-4H3/b7-6+/t8-,9+,10+,11+,12+/m0/s1
|
|
| InChIKey |
ILDJSXPOMKNCOL-YIEQHGPISA-N
|
|
| Synonyms |
LMA-P2
|
|
| CAS | NA | |
| PubChem CID | 101542392 | |
| 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: | 226.31 | ALogp: | 2.8 |
| HBD: | 1 | HBA: | 3 |
| Rotatable Bonds: | 3 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 46.5 | Aromatic Rings: | 1 |
| Heavy Atoms: | 16 | QED Weighted: | 0.594 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.616 | MDCK Permeability: | 0.00003310 |
| Pgp-inhibitor: | 0.001 | Pgp-substrate: | 0.019 |
| Human Intestinal Absorption (HIA): | 0.643 | 20% Bioavailability (F20%): | 0.03 |
| 30% Bioavailability (F30%): | 0.612 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.826 | Plasma Protein Binding (PPB): | 83.69% |
| Volume Distribution (VD): | 1.041 | Fu: | 6.06% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.268 | CYP1A2-substrate: | 0.315 |
| CYP2C19-inhibitor: | 0.041 | CYP2C19-substrate: | 0.852 |
| CYP2C9-inhibitor: | 0.015 | CYP2C9-substrate: | 0.325 |
| CYP2D6-inhibitor: | 0.008 | CYP2D6-substrate: | 0.231 |
| CYP3A4-inhibitor: | 0.124 | CYP3A4-substrate: | 0.252 |
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ADMET: Excretion
| Clearance (CL): | 4.87 | Half-life (T1/2): | 0.317 |
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ADMET: Toxicity
| hERG Blockers: | 0.016 | Human Hepatotoxicity (H-HT): | 0.724 |
| Drug-inuced Liver Injury (DILI): | 0.648 | AMES Toxicity: | 0.031 |
| Rat Oral Acute Toxicity: | 0.465 | Maximum Recommended Daily Dose: | 0.546 |
| Skin Sensitization: | 0.105 | Carcinogencity: | 0.062 |
| Eye Corrosion: | 0.02 | Eye Irritation: | 0.045 |
| Respiratory Toxicity: | 0.585 |
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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 | ||
| ENC002880 |  |
0.489 | D06WTZ |  |
0.220 | ||
| ENC004741 |  |
0.333 | D0S3WH |  |
0.210 | ||
| ENC004878 |  |
0.323 | D0K7LU |  |
0.197 | ||
| ENC002004 |  |
0.314 | D0V0IX |  |
0.191 | ||
| ENC002532 |  |
0.295 | D0ZI4H |  |
0.186 | ||
| ENC005231 |  |
0.286 | D0N3NO |  |
0.184 | ||
| ENC004902 |  |
0.284 | D04CSZ |  |
0.183 | ||
| ENC004876 |  |
0.281 | D0H0ND |  |
0.181 | ||
| ENC004875 |  |
0.281 | D0R2KF |  |
0.177 | ||
| ENC004874 |  |
0.281 | D03KXY |  |
0.176 | ||