NPs Basic Information
|
Name |
Cytospone J
|
| Molecular Formula | C12H18O5 | |
| IUPAC Name* |
5-(hydroxymethyl)-6-(4-hydroxypentyl)-4-methoxypyran-2-one
|
|
| SMILES |
COc1cc(=O)oc(CCCC(C)O)c1CO
|
|
| InChI |
InChI=1S/C12H18O5/c1-8(14)4-3-5-10-9(7-13)11(16-2)6-12(15)17-10/h6,8,13-14H,3-5,7H2,1-2H3
|
|
| InChIKey |
HPKMLHFNXBHGNU-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: | 242.27 | ALogp: | 0.8 |
| HBD: | 2 | HBA: | 5 |
| Rotatable Bonds: | 6 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 79.9 | Aromatic Rings: | 1 |
| Heavy Atoms: | 17 | QED Weighted: | 0.785 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.819 | MDCK Permeability: | 0.00035239 |
| Pgp-inhibitor: | 0.002 | Pgp-substrate: | 0.654 |
| Human Intestinal Absorption (HIA): | 0.031 | 20% Bioavailability (F20%): | 0.02 |
| 30% Bioavailability (F30%): | 0.643 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.329 | Plasma Protein Binding (PPB): | 36.17% |
| Volume Distribution (VD): | 0.77 | Fu: | 61.81% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.299 | CYP1A2-substrate: | 0.93 |
| CYP2C19-inhibitor: | 0.033 | CYP2C19-substrate: | 0.486 |
| CYP2C9-inhibitor: | 0.012 | CYP2C9-substrate: | 0.63 |
| CYP2D6-inhibitor: | 0.011 | CYP2D6-substrate: | 0.757 |
| CYP3A4-inhibitor: | 0.012 | CYP3A4-substrate: | 0.229 |
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ADMET: Excretion
| Clearance (CL): | 8.13 | Half-life (T1/2): | 0.913 |
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ADMET: Toxicity
| hERG Blockers: | 0.008 | Human Hepatotoxicity (H-HT): | 0.813 |
| Drug-inuced Liver Injury (DILI): | 0.604 | AMES Toxicity: | 0.066 |
| Rat Oral Acute Toxicity: | 0.014 | Maximum Recommended Daily Dose: | 0.057 |
| Skin Sensitization: | 0.157 | Carcinogencity: | 0.064 |
| Eye Corrosion: | 0.003 | Eye Irritation: | 0.059 |
| Respiratory Toxicity: | 0.023 |
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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 | ||
| ENC005636 |  |
0.673 | D0U5CE |  |
0.244 | ||
| ENC003466 |  |
0.673 | D03LGG |  |
0.244 | ||
| ENC001982 |  |
0.564 | D02XJY |  |
0.234 | ||
| ENC003311 |  |
0.556 | D0Q9ON |  |
0.233 | ||
| ENC002732 |  |
0.544 | D09GYT |  |
0.229 | ||
| ENC002549 |  |
0.485 | D06REO |  |
0.221 | ||
| ENC005635 |  |
0.485 | D0T1LK |  |
0.220 | ||
| ENC003474 |  |
0.483 | D08VYV |  |
0.220 | ||
| ENC003262 |  |
0.474 | D01SAT |  |
0.219 | ||
| ENC004524 |  |
0.429 | D07MUN |  |
0.215 | ||