NPs Basic Information
|
Name |
penicipurate A
|
| Molecular Formula | C19H28O6 | |
| IUPAC Name* |
(5-formyl-3,4-dihydroxy-2,6-dimethylphenyl)3-hydroxydecanoate
|
|
| SMILES |
CCCCCCCC(O)CC(=O)Oc1c(C)c(O)c(O)c(C=O)c1C
|
|
| InChI |
InChI=1S/C19H28O6/c1-4-5-6-7-8-9-14(21)10-16(22)25-19-12(2)15(11-20)18(24)17(23)13(19)3/h11,14,21,23-24H,4-10H2,1-3H3/t14-/m1/s1
|
|
| InChIKey |
SJFKFQGSOSQWAP-CQSZACIVSA-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: | 352.43 | ALogp: | 3.5 |
| HBD: | 3 | HBA: | 6 |
| Rotatable Bonds: | 10 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 104.1 | Aromatic Rings: | 1 |
| Heavy Atoms: | 25 | QED Weighted: | 0.191 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.78 | MDCK Permeability: | 0.00002640 |
| Pgp-inhibitor: | 0.002 | Pgp-substrate: | 0.446 |
| Human Intestinal Absorption (HIA): | 0.023 | 20% Bioavailability (F20%): | 0.181 |
| 30% Bioavailability (F30%): | 0.003 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.281 | Plasma Protein Binding (PPB): | 98.85% |
| Volume Distribution (VD): | 0.35 | Fu: | 1.57% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.787 | CYP1A2-substrate: | 0.38 |
| CYP2C19-inhibitor: | 0.23 | CYP2C19-substrate: | 0.496 |
| CYP2C9-inhibitor: | 0.51 | CYP2C9-substrate: | 0.763 |
| CYP2D6-inhibitor: | 0.008 | CYP2D6-substrate: | 0.192 |
| CYP3A4-inhibitor: | 0.211 | CYP3A4-substrate: | 0.109 |
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ADMET: Excretion
| Clearance (CL): | 11.973 | Half-life (T1/2): | 0.835 |
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ADMET: Toxicity
| hERG Blockers: | 0 | Human Hepatotoxicity (H-HT): | 0.008 |
| Drug-inuced Liver Injury (DILI): | 0.027 | AMES Toxicity: | 0.051 |
| Rat Oral Acute Toxicity: | 0.032 | Maximum Recommended Daily Dose: | 0.455 |
| Skin Sensitization: | 0.915 | Carcinogencity: | 0.203 |
| Eye Corrosion: | 0.963 | Eye Irritation: | 0.936 |
| Respiratory Toxicity: | 0.746 |
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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 | ||
| ENC000863 |  |
0.411 | D0I4DQ |  |
0.295 | ||
| ENC001313 |  |
0.410 | D0D9NY |  |
0.287 | ||
| ENC000972 |  |
0.410 | D0WY9N |  |
0.270 | ||
| ENC001612 |  |
0.388 | D06FEA |  |
0.259 | ||
| ENC004248 |  |
0.375 | D09ANG |  |
0.259 | ||
| ENC002841 |  |
0.372 | D01WUA |  |
0.259 | ||
| ENC003533 |  |
0.358 | D0MM8N |  |
0.255 | ||
| ENC001217 |  |
0.358 | D0AY9Q |  |
0.253 | ||
| ENC004428 |  |
0.356 | D0G2KD |  |
0.252 | ||
| ENC004427 |  |
0.353 | D02MLW |  |
0.252 | ||