NPs Basic Information
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Name |
(6S,7R,9R)-6,7-dihydroxy-9-propylnon-4-eno-9-lactone
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| Molecular Formula | C12H20O4 | |
| IUPAC Name* |
(2R,4R,5S,6Z)-4,5-dihydroxy-2-propyl-2,3,4,5,8,9-hexahydrooxecin-10-one
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|
| SMILES |
CCC[C@@H]1C[C@H]([C@H](/C=C\CCC(=O)O1)O)O
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| InChI |
InChI=1S/C12H20O4/c1-2-5-9-8-11(14)10(13)6-3-4-7-12(15)16-9/h3,6,9-11,13-14H,2,4-5,7-8H2,1H3/b6-3-/t9-,10+,11-/m1/s1
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|
| InChIKey |
OGGQXAHFTKUSHF-MQZCMQEASA-N
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| Synonyms |
(6S,7R,9R)-6,7-dihydroxy-9-propylnon-4-eno-9-lactone; (4Z,6S,7R,9R)-6,7,9-Trihydroxy-4-dodecenoic acid 1,9-lactone
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| CAS | NA | |
| PubChem CID | 102231188 | |
| 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: | 228.28 | ALogp: | 1.1 |
| HBD: | 2 | HBA: | 4 |
| Rotatable Bonds: | 2 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 66.8 | Aromatic Rings: | 1 |
| Heavy Atoms: | 16 | QED Weighted: | 0.556 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.539 | MDCK Permeability: | 0.00035227 |
| Pgp-inhibitor: | 0.013 | Pgp-substrate: | 0.496 |
| Human Intestinal Absorption (HIA): | 0.016 | 20% Bioavailability (F20%): | 0.967 |
| 30% Bioavailability (F30%): | 0.999 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.721 | Plasma Protein Binding (PPB): | 45.26% |
| Volume Distribution (VD): | 0.896 | Fu: | 55.60% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.031 | CYP1A2-substrate: | 0.097 |
| CYP2C19-inhibitor: | 0.022 | CYP2C19-substrate: | 0.369 |
| CYP2C9-inhibitor: | 0.011 | CYP2C9-substrate: | 0.953 |
| CYP2D6-inhibitor: | 0.006 | CYP2D6-substrate: | 0.36 |
| CYP3A4-inhibitor: | 0.035 | CYP3A4-substrate: | 0.161 |
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ADMET: Excretion
| Clearance (CL): | 6.132 | Half-life (T1/2): | 0.921 |
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ADMET: Toxicity
| hERG Blockers: | 0.031 | Human Hepatotoxicity (H-HT): | 0.45 |
| Drug-inuced Liver Injury (DILI): | 0.196 | AMES Toxicity: | 0.073 |
| Rat Oral Acute Toxicity: | 0.07 | Maximum Recommended Daily Dose: | 0.916 |
| Skin Sensitization: | 0.748 | Carcinogencity: | 0.68 |
| Eye Corrosion: | 0.066 | Eye Irritation: | 0.436 |
| Respiratory Toxicity: | 0.302 |
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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 |  |
0.571 | D06WTZ |  |
0.265 | ||
| ENC005863 |  |
0.422 | D0H0ND |  |
0.260 | ||
| ENC005373 |  |
0.404 | D04QNO |  |
0.238 | ||
| ENC005833 |  |
0.391 | D0Y7IU |  |
0.238 | ||
| ENC003186 |  |
0.385 | D0CL9S |  |
0.216 | ||
| ENC006036 |  |
0.385 | D01WUA |  |
0.206 | ||
| ENC002454 |  |
0.367 | D0X5XU |  |
0.205 | ||
| ENC000525 |  |
0.364 | D0R2KF |  |
0.203 | ||
| ENC001935 |  |
0.350 | D0HR8Z |  |
0.200 | ||
| ENC002508 |  |
0.349 | D09PZO |  |
0.200 | ||