NPs Basic Information
|
Name |
Cycloepoxydon
|
| Molecular Formula | C12H16O5 | |
| IUPAC Name* |
(1aR,5R,6S,7S,7aR)-6,7-dihydroxy-5-propyl-1a,3,5,6,7,7a-hexahydrooxireno[2,3-g]isochromen-2-one
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| SMILES |
CCC[C@@H]1[C@H](C2=C(CO1)C(=O)[C@H]3[C@@H]([C@H]2O)O3)O
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| InChI |
InChI=1S/C12H16O5/c1-2-3-6-9(14)7-5(4-16-6)8(13)11-12(17-11)10(7)15/h6,9-12,14-15H,2-4H2,1H3/t6-,9-,10+,11+,12-/m1/s1
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| InChIKey |
FQEOCFATKIDBGB-OVBJLEGISA-N
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| Synonyms |
Cycloepoxydon; (1aR,5R,6S,7S,7aR)-6,7-dihydroxy-5-propyl-1a,3,5,6,7,7a-hexahydrooxireno[2,3-g]isochromen-2-one
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| CAS | NA | |
| PubChem CID | 10220384 | |
| 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: | 240.25 | ALogp: | -1.3 |
| HBD: | 2 | HBA: | 5 |
| Rotatable Bonds: | 2 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 79.3 | Aromatic Rings: | 3 |
| Heavy Atoms: | 17 | QED Weighted: | 0.664 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.746 | MDCK Permeability: | 0.00012323 |
| Pgp-inhibitor: | 0.001 | Pgp-substrate: | 0.007 |
| Human Intestinal Absorption (HIA): | 0.025 | 20% Bioavailability (F20%): | 0.076 |
| 30% Bioavailability (F30%): | 0.007 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.786 | Plasma Protein Binding (PPB): | 30.05% |
| Volume Distribution (VD): | 1.915 | Fu: | 65.48% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.014 | CYP1A2-substrate: | 0.675 |
| CYP2C19-inhibitor: | 0.025 | CYP2C19-substrate: | 0.719 |
| CYP2C9-inhibitor: | 0.003 | CYP2C9-substrate: | 0.086 |
| CYP2D6-inhibitor: | 0.009 | CYP2D6-substrate: | 0.216 |
| CYP3A4-inhibitor: | 0.004 | CYP3A4-substrate: | 0.107 |
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ADMET: Excretion
| Clearance (CL): | 3.88 | Half-life (T1/2): | 0.546 |
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ADMET: Toxicity
| hERG Blockers: | 0.031 | Human Hepatotoxicity (H-HT): | 0.486 |
| Drug-inuced Liver Injury (DILI): | 0.96 | AMES Toxicity: | 0.031 |
| Rat Oral Acute Toxicity: | 0.98 | Maximum Recommended Daily Dose: | 0.034 |
| Skin Sensitization: | 0.357 | Carcinogencity: | 0.08 |
| Eye Corrosion: | 0.976 | Eye Irritation: | 0.345 |
| Respiratory Toxicity: | 0.375 |
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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 | ||
| ENC005293 |  |
0.603 | D0CL9S |  |
0.224 | ||
| ENC003431 |  |
0.603 | D05ZYM |  |
0.211 | ||
| ENC003178 |  |
0.382 | D03KXY |  |
0.211 | ||
| ENC003233 |  |
0.359 | D00HCQ |  |
0.211 | ||
| ENC004516 |  |
0.342 | D0R2KF |  |
0.210 | ||
| ENC004515 |  |
0.342 | D0Y7IU |  |
0.209 | ||
| ENC004177 |  |
0.333 | D04QNO |  |
0.209 | ||
| ENC004176 |  |
0.325 | D07XSN |  |
0.208 | ||
| ENC005845 |  |
0.324 | D0S7DV |  |
0.208 | ||
| ENC004511 |  |
0.313 | D0Y7DP |  |
0.208 | ||