NPs Basic Information
|
Name |
Pestalopyrone B
|
| Molecular Formula | C20H30O5 | |
| IUPAC Name* |
3-butan-2-yl-6-[(3S)-3-hydroxybutan-2-yl]-12,13-dimethyl-2,4,11-trioxatricyclo[7.4.0.03,7]trideca-1(9),12-dien-10-one
|
|
| SMILES |
CCC(C)C12C(CC3=C(O1)C(=C(OC3=O)C)C)C(CO2)C(C)[C@H](C)O
|
|
| InChI |
InChI=1S/C20H30O5/c1-7-10(2)20-17(16(9-23-20)11(3)13(5)21)8-15-18(25-20)12(4)14(6)24-19(15)22/h10-11,13,16-17,21H,7-9H2,1-6H3/t10?,11?,13-,16?,17?,20?/m0/s1
|
|
| InChIKey |
FRGOTSKELNMPGK-ZNVLEAAPSA-N
|
|
| Synonyms |
Pestalopyrone B
|
|
| CAS | NA | |
| PubChem CID | 156582701 | |
| ChEMBL ID | NA |
*Note: the IUPAC Name was collected from PubChem.
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: | 350.4 | ALogp: | 3.2 |
| HBD: | 1 | HBA: | 5 |
| Rotatable Bonds: | 4 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 65.0 | Aromatic Rings: | 3 |
| Heavy Atoms: | 25 | QED Weighted: | 0.889 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.67 | MDCK Permeability: | 0.00001600 |
| Pgp-inhibitor: | 0.002 | Pgp-substrate: | 0.019 |
| Human Intestinal Absorption (HIA): | 0.007 | 20% Bioavailability (F20%): | 0.004 |
| 30% Bioavailability (F30%): | 0.199 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.347 | Plasma Protein Binding (PPB): | 91.94% |
| Volume Distribution (VD): | 3.088 | Fu: | 4.22% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.07 | CYP1A2-substrate: | 0.855 |
| CYP2C19-inhibitor: | 0.04 | CYP2C19-substrate: | 0.938 |
| CYP2C9-inhibitor: | 0.126 | CYP2C9-substrate: | 0.232 |
| CYP2D6-inhibitor: | 0.004 | CYP2D6-substrate: | 0.641 |
| CYP3A4-inhibitor: | 0.123 | CYP3A4-substrate: | 0.568 |
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ADMET: Excretion
| Clearance (CL): | 11.022 | Half-life (T1/2): | 0.077 |
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ADMET: Toxicity
| hERG Blockers: | 0.062 | Human Hepatotoxicity (H-HT): | 0.951 |
| Drug-inuced Liver Injury (DILI): | 0.802 | AMES Toxicity: | 0.014 |
| Rat Oral Acute Toxicity: | 0.262 | Maximum Recommended Daily Dose: | 0.107 |
| Skin Sensitization: | 0.13 | Carcinogencity: | 0.463 |
| Eye Corrosion: | 0.003 | Eye Irritation: | 0.009 |
| Respiratory Toxicity: | 0.78 |
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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 | ||
| ENC004426 |  |
1.000 | D0L5FY |  |
0.214 | ||
| ENC004423 |  |
0.714 | D0L7AS |  |
0.205 | ||
| ENC004425 |  |
0.714 | D06XZW |  |
0.195 | ||
| ENC004534 |  |
0.349 | D0Z1WA |  |
0.192 | ||
| ENC006098 |  |
0.286 | D0P1FO |  |
0.191 | ||
| ENC006099 |  |
0.277 | D0Y7LD |  |
0.190 | ||
| ENC003444 |  |
0.276 | D09SSC |  |
0.180 | ||
| ENC005286 |  |
0.274 | D09PJX |  |
0.180 | ||
| ENC002326 |  |
0.267 | D0A4JK |  |
0.178 | ||
| ENC004941 |  |
0.262 | D0WY9N |  |
0.174 | ||