NPs Basic Information
|
Name |
Cytospone F
|
| Molecular Formula | C13H18O6 | |
| IUPAC Name* |
methyl5-hydroxy-5-(4-methoxy-3-methyl-6-oxopyran-2-yl)pentanoate
|
|
| SMILES |
COC(=O)CCCC(O)c1oc(=O)cc(OC)c1C
|
|
| InChI |
InChI=1S/C13H18O6/c1-8-10(17-2)7-12(16)19-13(8)9(14)5-4-6-11(15)18-3/h7,9,14H,4-6H2,1-3H3
|
|
| InChIKey |
YQKYPQWCRSRAKI-UHFFFAOYSA-N
|
|
| Synonyms |
NA
|
|
| 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: | 270.28 | ALogp: | 1.3 |
| HBD: | 1 | HBA: | 6 |
| Rotatable Bonds: | 6 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 86.0 | Aromatic Rings: | 1 |
| Heavy Atoms: | 19 | QED Weighted: | 0.793 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.751 | MDCK Permeability: | 0.00016354 |
| Pgp-inhibitor: | 0.005 | Pgp-substrate: | 0.2 |
| Human Intestinal Absorption (HIA): | 0.05 | 20% Bioavailability (F20%): | 0.018 |
| 30% Bioavailability (F30%): | 0.816 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.865 | Plasma Protein Binding (PPB): | 51.61% |
| Volume Distribution (VD): | 0.773 | Fu: | 44.62% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.108 | CYP1A2-substrate: | 0.813 |
| CYP2C19-inhibitor: | 0.129 | CYP2C19-substrate: | 0.715 |
| CYP2C9-inhibitor: | 0.026 | CYP2C9-substrate: | 0.55 |
| CYP2D6-inhibitor: | 0.01 | CYP2D6-substrate: | 0.48 |
| CYP3A4-inhibitor: | 0.017 | CYP3A4-substrate: | 0.384 |
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ADMET: Excretion
| Clearance (CL): | 9.48 | Half-life (T1/2): | 0.908 |
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ADMET: Toxicity
| hERG Blockers: | 0.005 | Human Hepatotoxicity (H-HT): | 0.796 |
| Drug-inuced Liver Injury (DILI): | 0.401 | AMES Toxicity: | 0.018 |
| Rat Oral Acute Toxicity: | 0.029 | Maximum Recommended Daily Dose: | 0.193 |
| Skin Sensitization: | 0.128 | Carcinogencity: | 0.046 |
| Eye Corrosion: | 0.005 | Eye Irritation: | 0.089 |
| Respiratory Toxicity: | 0.03 |
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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 | ||
| ENC001413 |  |
0.600 | D02XJY |  |
0.299 | ||
| ENC005632 |  |
0.524 | D03XTC |  |
0.267 | ||
| ENC004526 |  |
0.522 | D0U5CE |  |
0.258 | ||
| ENC005634 |  |
0.516 | D03LGG |  |
0.258 | ||
| ENC004527 |  |
0.500 | D0L5FY |  |
0.253 | ||
| ENC003474 |  |
0.492 | D09GYT |  |
0.247 | ||
| ENC004525 |  |
0.478 | D0D0YM |  |
0.242 | ||
| ENC003311 |  |
0.471 | D0OL6O |  |
0.242 | ||
| ENC004523 |  |
0.457 | D0ZI4H |  |
0.238 | ||
| ENC003263 |  |
0.444 | D05VIX |  |
0.238 | ||