NPs Basic Information
|
Name |
Pestalactone A
|
| Molecular Formula | C14H16O6 | |
| IUPAC Name* |
10,12-dihydroxy-6-methoxy-6,11-dimethyl-3,7-dioxatricyclo[7.3.1.05,13]trideca-1(12),9(13),10-trien-2-one
|
|
| SMILES |
COC1(C)OCc2c(O)c(C)c(O)c3c2C1COC3=O
|
|
| InChI |
InChI=1S/C14H16O6/c1-6-11(15)7-4-20-14(2,18-3)8-5-19-13(17)10(9(7)8)12(6)16/h8,15-16H,4-5H2,1-3H3/t8-,14+/m0/s1
|
|
| InChIKey |
FSMNGTHENZUVDR-RMLUDKJBSA-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: | 280.28 | ALogp: | 1.6 |
| HBD: | 2 | HBA: | 6 |
| Rotatable Bonds: | 1 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 85.2 | Aromatic Rings: | 3 |
| Heavy Atoms: | 20 | QED Weighted: | 0.766 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.789 | MDCK Permeability: | 0.00001090 |
| Pgp-inhibitor: | 0.006 | Pgp-substrate: | 0.078 |
| Human Intestinal Absorption (HIA): | 0.039 | 20% Bioavailability (F20%): | 0.039 |
| 30% Bioavailability (F30%): | 0.569 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.478 | Plasma Protein Binding (PPB): | 93.14% |
| Volume Distribution (VD): | 1.279 | Fu: | 4.86% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.13 | CYP1A2-substrate: | 0.885 |
| CYP2C19-inhibitor: | 0.023 | CYP2C19-substrate: | 0.743 |
| CYP2C9-inhibitor: | 0.05 | CYP2C9-substrate: | 0.553 |
| CYP2D6-inhibitor: | 0.021 | CYP2D6-substrate: | 0.224 |
| CYP3A4-inhibitor: | 0.086 | CYP3A4-substrate: | 0.338 |
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ADMET: Excretion
| Clearance (CL): | 11.207 | Half-life (T1/2): | 0.637 |
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ADMET: Toxicity
| hERG Blockers: | 0.009 | Human Hepatotoxicity (H-HT): | 0.134 |
| Drug-inuced Liver Injury (DILI): | 0.607 | AMES Toxicity: | 0.67 |
| Rat Oral Acute Toxicity: | 0.265 | Maximum Recommended Daily Dose: | 0.035 |
| Skin Sensitization: | 0.854 | Carcinogencity: | 0.618 |
| Eye Corrosion: | 0.003 | Eye Irritation: | 0.48 |
| Respiratory Toxicity: | 0.342 |
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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 | ||
| ENC005332 |  |
0.662 | D04FBR |  |
0.259 | ||
| ENC003029 |  |
0.468 | D06XZW |  |
0.217 | ||
| ENC005913 |  |
0.446 | D01XWG |  |
0.217 | ||
| ENC004362 |  |
0.446 | D07MGA |  |
0.211 | ||
| ENC002722 |  |
0.446 | D0J4IX |  |
0.208 | ||
| ENC004504 |  |
0.446 | D01XDL |  |
0.206 | ||
| ENC003148 |  |
0.429 | D0WY9N |  |
0.203 | ||
| ENC003354 |  |
0.424 | D07VLY |  |
0.203 | ||
| ENC001919 |  |
0.424 | D0C9XJ |  |
0.203 | ||
| ENC002233 |  |
0.420 | D04TDQ |  |
0.198 | ||