NPs Basic Information
|
Name |
cytospyrone
|
| Molecular Formula | C20H30O5 | |
| IUPAC Name* |
6-(1,8-dihydroxy-2,3,5,7-tetramethylnona-3,6-dienyl)-4-methoxy-3-methylpyran-2-one
|
|
| SMILES |
COc1cc(C(O)C(C)C(C)=CC(C)C=C(C)C(C)O)oc(=O)c1C
|
|
| InChI |
InChI=1S/C20H30O5/c1-11(9-13(3)16(6)21)8-12(2)14(4)19(22)18-10-17(24-7)15(5)20(23)25-18/h8-11,14,16,19,21-22H,1-7H3/b12-8+,13-9+/t11-,14+,16-,19+/m1/s1
|
|
| InChIKey |
PWUBMKGOSWJEMF-DZGJNIPKSA-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: | 350.46 | ALogp: | 3.5 |
| HBD: | 2 | HBA: | 5 |
| Rotatable Bonds: | 7 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 79.9 | Aromatic Rings: | 1 |
| Heavy Atoms: | 25 | QED Weighted: | 0.718 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.9 | MDCK Permeability: | 0.00000836 |
| Pgp-inhibitor: | 0.025 | Pgp-substrate: | 0.997 |
| Human Intestinal Absorption (HIA): | 0.049 | 20% Bioavailability (F20%): | 0.814 |
| 30% Bioavailability (F30%): | 0.878 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.115 | Plasma Protein Binding (PPB): | 87.85% |
| Volume Distribution (VD): | 2.59 | Fu: | 6.99% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.062 | CYP1A2-substrate: | 0.748 |
| CYP2C19-inhibitor: | 0.208 | CYP2C19-substrate: | 0.891 |
| CYP2C9-inhibitor: | 0.145 | CYP2C9-substrate: | 0.5 |
| CYP2D6-inhibitor: | 0.014 | CYP2D6-substrate: | 0.786 |
| CYP3A4-inhibitor: | 0.066 | CYP3A4-substrate: | 0.533 |
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ADMET: Excretion
| Clearance (CL): | 6.417 | Half-life (T1/2): | 0.315 |
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ADMET: Toxicity
| hERG Blockers: | 0.005 | Human Hepatotoxicity (H-HT): | 0.898 |
| Drug-inuced Liver Injury (DILI): | 0.649 | AMES Toxicity: | 0.008 |
| Rat Oral Acute Toxicity: | 0.014 | Maximum Recommended Daily Dose: | 0.022 |
| Skin Sensitization: | 0.052 | Carcinogencity: | 0.031 |
| Eye Corrosion: | 0.003 | Eye Irritation: | 0.03 |
| Respiratory Toxicity: | 0.01 |
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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 | ||
| ENC004634 |  |
0.514 | D05QDC |  |
0.277 | ||
| ENC004941 |  |
0.486 | D0B1IP |  |
0.262 | ||
| ENC004633 |  |
0.481 | D0L5FY |  |
0.255 | ||
| ENC002477 |  |
0.446 | D09GYT |  |
0.221 | ||
| ENC006099 |  |
0.439 | D06REO |  |
0.216 | ||
| ENC003181 |  |
0.410 | D03KIA |  |
0.213 | ||
| ENC004917 |  |
0.400 | D00WVW |  |
0.211 | ||
| ENC004940 |  |
0.400 | D03SVX |  |
0.207 | ||
| ENC004632 |  |
0.395 | D0U5CE |  |
0.200 | ||
| ENC005948 |  |
0.395 | D03LGG |  |
0.200 | ||