NPs Basic Information
|
Name |
Cytospone H
|
| Molecular Formula | C14H20O5 | |
| IUPAC Name* |
(4-methoxy-6-oxo-2-pentylpyran-3-yl)methylacetate
|
|
| SMILES |
CCCCCc1oc(=O)cc(OC)c1COC(C)=O
|
|
| InChI |
InChI=1S/C14H20O5/c1-4-5-6-7-12-11(9-18-10(2)15)13(17-3)8-14(16)19-12/h8H,4-7,9H2,1-3H3
|
|
| InChIKey |
ZUVKOGXQPNOWHG-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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|---|
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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: | 268.31 | ALogp: | 2.4 |
| HBD: | 0 | HBA: | 5 |
| Rotatable Bonds: | 7 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 65.7 | Aromatic Rings: | 1 |
| Heavy Atoms: | 19 | QED Weighted: | 0.561 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.676 | MDCK Permeability: | 0.00003280 |
| Pgp-inhibitor: | 0.054 | Pgp-substrate: | 0.01 |
| Human Intestinal Absorption (HIA): | 0.004 | 20% Bioavailability (F20%): | 0.014 |
| 30% Bioavailability (F30%): | 0.91 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.953 | Plasma Protein Binding (PPB): | 83.79% |
| Volume Distribution (VD): | 0.677 | Fu: | 33.25% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.93 | CYP1A2-substrate: | 0.847 |
| CYP2C19-inhibitor: | 0.7 | CYP2C19-substrate: | 0.467 |
| CYP2C9-inhibitor: | 0.263 | CYP2C9-substrate: | 0.839 |
| CYP2D6-inhibitor: | 0.044 | CYP2D6-substrate: | 0.608 |
| CYP3A4-inhibitor: | 0.089 | CYP3A4-substrate: | 0.214 |
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ADMET: Excretion
| Clearance (CL): | 8.216 | Half-life (T1/2): | 0.867 |
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ADMET: Toxicity
| hERG Blockers: | 0.017 | Human Hepatotoxicity (H-HT): | 0.872 |
| Drug-inuced Liver Injury (DILI): | 0.874 | AMES Toxicity: | 0.415 |
| Rat Oral Acute Toxicity: | 0.33 | Maximum Recommended Daily Dose: | 0.059 |
| Skin Sensitization: | 0.282 | Carcinogencity: | 0.696 |
| Eye Corrosion: | 0.012 | Eye Irritation: | 0.056 |
| Respiratory Toxicity: | 0.821 |
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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 |  |
0.581 | D0H2SY |  |
0.270 | ||
| ENC004528 |  |
0.580 | D08VYV |  |
0.262 | ||
| ENC003262 |  |
0.525 | D0UU9Y |  |
0.258 | ||
| ENC004527 |  |
0.493 | D03LGG |  |
0.256 | ||
| ENC004524 |  |
0.493 | D0U5CE |  |
0.256 | ||
| ENC005637 |  |
0.485 | D0Q7ZG |  |
0.250 | ||
| ENC005634 |  |
0.484 | D0N6CR |  |
0.250 | ||
| ENC003263 |  |
0.484 | D00HCQ |  |
0.250 | ||
| ENC003311 |  |
0.465 | D0O1UZ |  |
0.250 | ||
| ENC004526 |  |
0.452 | D02LCR |  |
0.247 | ||