NPs Basic Information
|
Name |
Cytospone I
|
| Molecular Formula | C12H16O5 | |
| IUPAC Name* |
5-(hydroxymethyl)-4-methoxy-6-(4-oxopentyl)pyran-2-one
|
|
| SMILES |
COc1cc(=O)oc(CCCC(C)=O)c1CO
|
|
| InChI |
InChI=1S/C12H16O5/c1-8(14)4-3-5-10-9(7-13)11(16-2)6-12(15)17-10/h6,13H,3-5,7H2,1-2H3
|
|
| InChIKey |
GWBVXHXUORYZIQ-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: |
|
|
|---|
——————————————————————————————————————————
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: | 1.1 |
| HBD: | 1 | HBA: | 5 |
| Rotatable Bonds: | 6 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 76.7 | Aromatic Rings: | 1 |
| Heavy Atoms: | 17 | QED Weighted: | 0.815 |
——————————————————————————————————————————
NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.712 | MDCK Permeability: | 0.00002350 |
| Pgp-inhibitor: | 0.004 | Pgp-substrate: | 0.296 |
| Human Intestinal Absorption (HIA): | 0.018 | 20% Bioavailability (F20%): | 0.024 |
| 30% Bioavailability (F30%): | 0.054 |
——————————————————————————————————————————
ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.235 | Plasma Protein Binding (PPB): | 56.30% |
| Volume Distribution (VD): | 0.512 | Fu: | 57.67% |
——————————————————————————————————————————
ADMET: Metabolism
| CYP1A2-inhibitor: | 0.344 | CYP1A2-substrate: | 0.94 |
| CYP2C19-inhibitor: | 0.062 | CYP2C19-substrate: | 0.232 |
| CYP2C9-inhibitor: | 0.018 | CYP2C9-substrate: | 0.694 |
| CYP2D6-inhibitor: | 0.02 | CYP2D6-substrate: | 0.86 |
| CYP3A4-inhibitor: | 0.014 | CYP3A4-substrate: | 0.237 |
——————————————————————————————————————————
ADMET: Excretion
| Clearance (CL): | 7.653 | Half-life (T1/2): | 0.929 |
——————————————————————————————————————————
ADMET: Toxicity
| hERG Blockers: | 0.007 | Human Hepatotoxicity (H-HT): | 0.884 |
| Drug-inuced Liver Injury (DILI): | 0.676 | AMES Toxicity: | 0.052 |
| Rat Oral Acute Toxicity: | 0.015 | Maximum Recommended Daily Dose: | 0.084 |
| Skin Sensitization: | 0.213 | Carcinogencity: | 0.064 |
| Eye Corrosion: | 0.004 | Eye Irritation: | 0.081 |
| Respiratory Toxicity: | 0.016 |
——————————————————————————————————————————
*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 | ||
| ENC005637 |  |
0.673 | D05CKR |  |
0.288 | ||
| ENC003263 |  |
0.593 | D09QEI |  |
0.282 | ||
| ENC005635 |  |
0.581 | D0UU9Y |  |
0.262 | ||
| ENC003466 |  |
0.559 | D0U5CE |  |
0.259 | ||
| ENC004523 |  |
0.540 | D03LGG |  |
0.259 | ||
| ENC004524 |  |
0.515 | D08VYV |  |
0.250 | ||
| ENC004526 |  |
0.493 | D0AN7B |  |
0.237 | ||
| ENC001982 |  |
0.483 | D02LCR |  |
0.235 | ||
| ENC003262 |  |
0.474 | D02XJY |  |
0.234 | ||
| ENC004527 |  |
0.471 | D06REO |  |
0.221 | ||