NPs Basic Information
|
Name |
5S-hydroxyrecifeiolide
|
| Molecular Formula | C12H20O3 | |
| IUPAC Name* |
(6S,9E,12R)-6-hydroxy-12-methyl-1-oxacyclododec-9-en-2-one
|
|
| SMILES |
C[C@@H]1C/C=C/CC[C@H](CCCC(=O)O1)O
|
|
| InChI |
InChI=1S/C12H20O3/c1-10-6-3-2-4-7-11(13)8-5-9-12(14)15-10/h2-3,10-11,13H,4-9H2,1H3/b3-2+/t10-,11-/m1/s1
|
|
| InChIKey |
PFYIIATUFRENPK-WUNPDAOYSA-N
|
|
| Synonyms |
5S-hydroxyrecifeiolide
|
|
| CAS | NA | |
| PubChem CID | 146682964 | |
| 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: | 212.28 | ALogp: | 2.1 |
| HBD: | 1 | HBA: | 3 |
| Rotatable Bonds: | 0 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 46.5 | Aromatic Rings: | 1 |
| Heavy Atoms: | 15 | QED Weighted: | 0.496 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.559 | MDCK Permeability: | 0.00011601 |
| Pgp-inhibitor: | 0.919 | Pgp-substrate: | 0.015 |
| Human Intestinal Absorption (HIA): | 0.007 | 20% Bioavailability (F20%): | 0.289 |
| 30% Bioavailability (F30%): | 0.974 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.972 | Plasma Protein Binding (PPB): | 68.00% |
| Volume Distribution (VD): | 1.408 | Fu: | 32.81% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.273 | CYP1A2-substrate: | 0.138 |
| CYP2C19-inhibitor: | 0.086 | CYP2C19-substrate: | 0.163 |
| CYP2C9-inhibitor: | 0.057 | CYP2C9-substrate: | 0.829 |
| CYP2D6-inhibitor: | 0.04 | CYP2D6-substrate: | 0.303 |
| CYP3A4-inhibitor: | 0.132 | CYP3A4-substrate: | 0.158 |
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ADMET: Excretion
| Clearance (CL): | 7.358 | Half-life (T1/2): | 0.908 |
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ADMET: Toxicity
| hERG Blockers: | 0.013 | Human Hepatotoxicity (H-HT): | 0.338 |
| Drug-inuced Liver Injury (DILI): | 0.037 | AMES Toxicity: | 0.009 |
| Rat Oral Acute Toxicity: | 0.007 | Maximum Recommended Daily Dose: | 0.943 |
| Skin Sensitization: | 0.951 | Carcinogencity: | 0.781 |
| Eye Corrosion: | 0.928 | Eye Irritation: | 0.784 |
| Respiratory Toxicity: | 0.105 |
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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 | ||
| ENC004080 |  |
1.000 | D0K0EK |  |
0.247 | ||
| ENC005373 |  |
0.592 | D07GRH |  |
0.235 | ||
| ENC000456 |  |
0.455 | D0C7JF |  |
0.224 | ||
| ENC003404 |  |
0.394 | D00YWP |  |
0.222 | ||
| ENC003475 |  |
0.394 | D00ZFP |  |
0.222 | ||
| ENC004377 |  |
0.394 | D06XMU |  |
0.217 | ||
| ENC003870 |  |
0.389 | D04JHN |  |
0.214 | ||
| ENC003158 |  |
0.370 | D04SFH |  |
0.209 | ||
| ENC003973 |  |
0.365 | D03YVO |  |
0.208 | ||
| ENC003836 |  |
0.357 | D08QMX |  |
0.207 | ||