NPs Basic Information
|
Name |
(5S,6S)-6-((3’S,4’S,Z)-3’,4’-Dihydroxypent-1-en-1-yl)-5-hydroxy-5,6-dihydro-2H-pyran-2-one
|
| Molecular Formula | C10H14O5 | |
| IUPAC Name* |
2-(3,4-dihydroxypent-1-enyl)-3-hydroxy-2,3-dihydropyran-6-one
|
|
| SMILES |
CC(O)C(O)C=CC1OC(=O)C=CC1O
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|
| InChI |
InChI=1S/C10H14O5/c1-6(11)7(12)2-4-9-8(13)3-5-10(14)15-9/h2-9,11-13H,1H3/b4-2-/t6-,7-,8-,9-/m0/s1
|
|
| InChIKey |
QSADHPFXDNSPKB-HNOOBCQNSA-N
|
|
| Synonyms |
NA
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|
| CAS | NA | |
| PubChem CID | NA | |
| ChEMBL ID | NA |
*Note: the IUPAC Name was calculated by STOUT. Reference: PMID:33906675.
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: | 214.22 | ALogp: | -0.9 |
| HBD: | 3 | HBA: | 5 |
| Rotatable Bonds: | 3 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 87.0 | Aromatic Rings: | 1 |
| Heavy Atoms: | 15 | QED Weighted: | 0.44 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.878 | MDCK Permeability: | 0.00021411 |
| Pgp-inhibitor: | 0 | Pgp-substrate: | 0.75 |
| Human Intestinal Absorption (HIA): | 0.508 | 20% Bioavailability (F20%): | 0.147 |
| 30% Bioavailability (F30%): | 0.981 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.223 | Plasma Protein Binding (PPB): | 63.22% |
| Volume Distribution (VD): | 0.694 | Fu: | 47.82% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.04 | CYP1A2-substrate: | 0.816 |
| CYP2C19-inhibitor: | 0.024 | CYP2C19-substrate: | 0.08 |
| CYP2C9-inhibitor: | 0.015 | CYP2C9-substrate: | 0.863 |
| CYP2D6-inhibitor: | 0.012 | CYP2D6-substrate: | 0.594 |
| CYP3A4-inhibitor: | 0.007 | CYP3A4-substrate: | 0.106 |
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ADMET: Excretion
| Clearance (CL): | 12.003 | Half-life (T1/2): | 0.852 |
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ADMET: Toxicity
| hERG Blockers: | 0.024 | Human Hepatotoxicity (H-HT): | 0.596 |
| Drug-inuced Liver Injury (DILI): | 0.815 | AMES Toxicity: | 0.042 |
| Rat Oral Acute Toxicity: | 0.027 | Maximum Recommended Daily Dose: | 0.019 |
| Skin Sensitization: | 0.095 | Carcinogencity: | 0.359 |
| Eye Corrosion: | 0.004 | Eye Irritation: | 0.08 |
| Respiratory Toxicity: | 0.064 |
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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 | ||
| ENC001883 |  |
0.591 | D05ZTH |  |
0.204 | ||
| ENC005124 |  |
0.591 | D0N3NO |  |
0.188 | ||
| ENC001863 |  |
0.548 | D07AHW |  |
0.183 | ||
| ENC003396 |  |
0.520 | D0V0IX |  |
0.183 | ||
| ENC003191 |  |
0.412 | D0Q9YT |  |
0.178 | ||
| ENC005753 |  |
0.368 | D00NPP |  |
0.176 | ||
| ENC004213 |  |
0.352 | D02RQU |  |
0.175 | ||
| ENC002163 |  |
0.333 | D0S2IQ |  |
0.173 | ||
| ENC001864 |  |
0.333 | D0I4DQ |  |
0.172 | ||
| ENC005532 |  |
0.333 | D06FEA |  |
0.172 | ||