NPs Basic Information
|
Name |
Cytospone G
|
| Molecular Formula | C12H16O4 | |
| IUPAC Name* |
4-methoxy-5-methyl-6-pentanoylpyran-2-one
|
|
| SMILES |
CCCCC(=O)c1oc(=O)cc(OC)c1C
|
|
| InChI |
InChI=1S/C12H16O4/c1-4-5-6-9(13)12-8(2)10(15-3)7-11(14)16-12/h7H,4-6H2,1-3H3
|
|
| InChIKey |
AHWUPMQFGDTTHC-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: | 224.26 | ALogp: | 2.3 |
| HBD: | 0 | HBA: | 4 |
| Rotatable Bonds: | 5 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 56.5 | Aromatic Rings: | 1 |
| Heavy Atoms: | 16 | QED Weighted: | 0.721 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.622 | MDCK Permeability: | 0.00002660 |
| Pgp-inhibitor: | 0.016 | Pgp-substrate: | 0.023 |
| Human Intestinal Absorption (HIA): | 0.005 | 20% Bioavailability (F20%): | 0.006 |
| 30% Bioavailability (F30%): | 0.278 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.562 | Plasma Protein Binding (PPB): | 89.25% |
| Volume Distribution (VD): | 0.809 | Fu: | 21.07% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.945 | CYP1A2-substrate: | 0.947 |
| CYP2C19-inhibitor: | 0.764 | CYP2C19-substrate: | 0.481 |
| CYP2C9-inhibitor: | 0.436 | CYP2C9-substrate: | 0.721 |
| CYP2D6-inhibitor: | 0.056 | CYP2D6-substrate: | 0.731 |
| CYP3A4-inhibitor: | 0.075 | CYP3A4-substrate: | 0.193 |
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ADMET: Excretion
| Clearance (CL): | 10.204 | Half-life (T1/2): | 0.82 |
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ADMET: Toxicity
| hERG Blockers: | 0.027 | Human Hepatotoxicity (H-HT): | 0.222 |
| Drug-inuced Liver Injury (DILI): | 0.652 | AMES Toxicity: | 0.122 |
| Rat Oral Acute Toxicity: | 0.211 | Maximum Recommended Daily Dose: | 0.047 |
| Skin Sensitization: | 0.191 | Carcinogencity: | 0.502 |
| Eye Corrosion: | 0.51 | Eye Irritation: | 0.815 |
| Respiratory Toxicity: | 0.622 |
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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 | ||
| ENC005954 |  |
0.596 | D08VYV |  |
0.276 | ||
| ENC003262 |  |
0.558 | D02LCR |  |
0.259 | ||
| ENC005633 |  |
0.516 | D0U5CE |  |
0.253 | ||
| ENC003263 |  |
0.509 | D03LGG |  |
0.253 | ||
| ENC003474 |  |
0.509 | D03ELL |  |
0.247 | ||
| ENC005635 |  |
0.484 | D05VIX |  |
0.247 | ||
| ENC001413 |  |
0.481 | D0B1IP |  |
0.242 | ||
| ENC005632 |  |
0.467 | D0UU9Y |  |
0.241 | ||
| ENC005636 |  |
0.459 | D0H2SY |  |
0.238 | ||
| ENC006029 |  |
0.443 | D0I5HV |  |
0.237 | ||