NPs Basic Information
|
Name |
7alpha,8alpha-Dihydroxy-3,5-decadien-10-olide
|
| Molecular Formula | C10H14O4 | |
| IUPAC Name* |
(2R,4R,5S,6E,8Z)-4,5-dihydroxy-2-methyl-2,3,4,5-tetrahydrooxecin-10-one
|
|
| SMILES |
C[C@@H]1C[C@H]([C@H](/C=C/C=C\C(=O)O1)O)O
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|
| InChI |
InChI=1S/C10H14O4/c1-7-6-9(12)8(11)4-2-3-5-10(13)14-7/h2-5,7-9,11-12H,6H2,1H3/b4-2+,5-3-/t7-,8+,9-/m1/s1
|
|
| InChIKey |
SAZJFRBQDIBJEF-RENNVBTOSA-N
|
|
| Synonyms |
CHEMBL455287; 7alpha,8alpha-Dihydroxy-3,5-decadien-10-olide; (3Z,5E,7S,8R,10R)-7,8-Dihydroxy-10-methyl-1-oxa-3,5-cyclodecadiene-2-one
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|
| CAS | NA | |
| PubChem CID | 23631883 | |
| ChEMBL ID | CHEMBL455287 |
*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: | 198.22 | ALogp: | 0.5 |
| HBD: | 2 | HBA: | 4 |
| Rotatable Bonds: | 0 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 66.8 | Aromatic Rings: | 1 |
| Heavy Atoms: | 14 | QED Weighted: | 0.558 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.516 | MDCK Permeability: | 0.00006260 |
| Pgp-inhibitor: | 0.982 | Pgp-substrate: | 0 |
| Human Intestinal Absorption (HIA): | 0.004 | 20% Bioavailability (F20%): | 0.005 |
| 30% Bioavailability (F30%): | 0.454 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.989 | Plasma Protein Binding (PPB): | 50.02% |
| Volume Distribution (VD): | 0.269 | Fu: | 62.64% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.075 | CYP1A2-substrate: | 0.093 |
| CYP2C19-inhibitor: | 0.093 | CYP2C19-substrate: | 0.107 |
| CYP2C9-inhibitor: | 0.032 | CYP2C9-substrate: | 0.279 |
| CYP2D6-inhibitor: | 0.02 | CYP2D6-substrate: | 0.152 |
| CYP3A4-inhibitor: | 0.038 | CYP3A4-substrate: | 0.232 |
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ADMET: Excretion
| Clearance (CL): | 9.795 | Half-life (T1/2): | 0.882 |
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ADMET: Toxicity
| hERG Blockers: | 0.007 | Human Hepatotoxicity (H-HT): | 0.085 |
| Drug-inuced Liver Injury (DILI): | 0.619 | AMES Toxicity: | 0.881 |
| Rat Oral Acute Toxicity: | 0.023 | Maximum Recommended Daily Dose: | 0.36 |
| Skin Sensitization: | 0.925 | Carcinogencity: | 0.262 |
| Eye Corrosion: | 0.95 | Eye Irritation: | 0.81 |
| Respiratory Toxicity: | 0.142 |
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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 | ||
| ENC005864 |  |
0.673 | D02FEM |  |
0.217 | ||
| ENC001433 |  |
0.551 | D0CL9S |  |
0.217 | ||
| ENC002508 |  |
0.491 | D0WE3O |  |
0.210 | ||
| ENC003467 |  |
0.467 | D0X5XU |  |
0.206 | ||
| ENC003465 |  |
0.467 | D03KXY |  |
0.203 | ||
| ENC005863 |  |
0.466 | D0R2KF |  |
0.203 | ||
| ENC002200 |  |
0.464 | D09PZO |  |
0.200 | ||
| ENC002098 |  |
0.464 | D0TS1Z |  |
0.200 | ||
| ENC003827 |  |
0.424 | D0Z4EI |  |
0.196 | ||
| ENC003826 |  |
0.424 | D08PIQ |  |
0.194 | ||