NPs Basic Information
|
Name |
violapyrone L
|
| Molecular Formula | C11H16O3 | |
| IUPAC Name* |
4-hydroxy-3-methyl-6-pentylpyran-2-one
|
|
| SMILES |
CCCCCc1cc(O)c(C)c(=O)o1
|
|
| InChI |
InChI=1S/C11H16O3/c1-3-4-5-6-9-7-10(12)8(2)11(13)14-9/h7,12H,3-6H2,1-2H3
|
|
| InChIKey |
ISVSIKGZEKFBHC-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: | 196.25 | ALogp: | 2.4 |
| HBD: | 1 | HBA: | 3 |
| Rotatable Bonds: | 4 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 50.4 | Aromatic Rings: | 1 |
| Heavy Atoms: | 14 | QED Weighted: | 0.752 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.624 | MDCK Permeability: | 0.00002560 |
| Pgp-inhibitor: | 0.001 | Pgp-substrate: | 0.026 |
| Human Intestinal Absorption (HIA): | 0.006 | 20% Bioavailability (F20%): | 0.01 |
| 30% Bioavailability (F30%): | 0.171 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.094 | Plasma Protein Binding (PPB): | 94.84% |
| Volume Distribution (VD): | 0.663 | Fu: | 7.92% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.82 | CYP1A2-substrate: | 0.942 |
| CYP2C19-inhibitor: | 0.256 | CYP2C19-substrate: | 0.701 |
| CYP2C9-inhibitor: | 0.425 | CYP2C9-substrate: | 0.924 |
| CYP2D6-inhibitor: | 0.012 | CYP2D6-substrate: | 0.71 |
| CYP3A4-inhibitor: | 0.02 | CYP3A4-substrate: | 0.154 |
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ADMET: Excretion
| Clearance (CL): | 4.152 | Half-life (T1/2): | 0.723 |
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ADMET: Toxicity
| hERG Blockers: | 0.004 | Human Hepatotoxicity (H-HT): | 0.182 |
| Drug-inuced Liver Injury (DILI): | 0.346 | AMES Toxicity: | 0.041 |
| Rat Oral Acute Toxicity: | 0.087 | Maximum Recommended Daily Dose: | 0.028 |
| Skin Sensitization: | 0.651 | Carcinogencity: | 0.38 |
| Eye Corrosion: | 0.45 | Eye Irritation: | 0.928 |
| Respiratory Toxicity: | 0.118 |
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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 | ||
| ENC004051 |  |
0.680 | D0P1FO |  |
0.325 | ||
| ENC004199 |  |
0.625 | D0O1UZ |  |
0.312 | ||
| ENC004559 |  |
0.538 | D0L7AS |  |
0.273 | ||
| ENC002813 |  |
0.532 | D01QLH |  |
0.250 | ||
| ENC002803 |  |
0.509 | D0O3AB |  |
0.238 | ||
| ENC005125 |  |
0.488 | D00MIN |  |
0.236 | ||
| ENC004050 |  |
0.474 | D00HCQ |  |
0.233 | ||
| ENC004248 |  |
0.473 | D04VKS |  |
0.222 | ||
| ENC006097 |  |
0.469 | D00XWD |  |
0.217 | ||
| ENC000617 |  |
0.440 | D0O2YE |  |
0.217 | ||