NPs Basic Information
|
Name |
Pestalopyrone C
|
| Molecular Formula | C19H28O5 | |
| IUPAC Name* |
(3S,6S,7S)-3-butan-2-yl-6-(3-hydroxybutan-2-yl)-12-methyl-2,4,11-trioxatricyclo[7.4.0.03,7]trideca-1(9),12-dien-10-one
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|
| SMILES |
CCC(C)[C@@]12[C@@H](CC3=C(O1)C=C(OC3=O)C)[C@@H](CO2)C(C)C(C)O
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|
| InChI |
InChI=1S/C19H28O5/c1-6-10(2)19-16(15(9-22-19)12(4)13(5)20)8-14-17(24-19)7-11(3)23-18(14)21/h7,10,12-13,15-16,20H,6,8-9H2,1-5H3/t10?,12?,13?,15-,16-,19-/m0/s1
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|
| InChIKey |
KFGVAOTZLKUXAN-HSGQKLQUSA-N
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|
| Synonyms |
Pestalopyrone C
|
|
| CAS | NA | |
| PubChem CID | 156582702 | |
| 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: | 336.4 | 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: | 24 | QED Weighted: | 0.908 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.681 | MDCK Permeability: | 0.00001990 |
| Pgp-inhibitor: | 0.051 | Pgp-substrate: | 0.05 |
| Human Intestinal Absorption (HIA): | 0.006 | 20% Bioavailability (F20%): | 0.008 |
| 30% Bioavailability (F30%): | 0.925 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.291 | Plasma Protein Binding (PPB): | 86.18% |
| Volume Distribution (VD): | 2.413 | Fu: | 9.35% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.145 | CYP1A2-substrate: | 0.901 |
| CYP2C19-inhibitor: | 0.045 | CYP2C19-substrate: | 0.907 |
| CYP2C9-inhibitor: | 0.125 | CYP2C9-substrate: | 0.154 |
| CYP2D6-inhibitor: | 0.005 | CYP2D6-substrate: | 0.73 |
| CYP3A4-inhibitor: | 0.073 | CYP3A4-substrate: | 0.53 |
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ADMET: Excretion
| Clearance (CL): | 11.926 | Half-life (T1/2): | 0.076 |
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ADMET: Toxicity
| hERG Blockers: | 0.05 | Human Hepatotoxicity (H-HT): | 0.86 |
| Drug-inuced Liver Injury (DILI): | 0.799 | AMES Toxicity: | 0.013 |
| Rat Oral Acute Toxicity: | 0.436 | Maximum Recommended Daily Dose: | 0.046 |
| Skin Sensitization: | 0.135 | Carcinogencity: | 0.707 |
| Eye Corrosion: | 0.003 | Eye Irritation: | 0.016 |
| Respiratory Toxicity: | 0.94 |
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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 | ||
 |
D0L7AS |  |
0.230 | ||||
|
D0P1FO |  |
0.217 | ||||
|
D0Z1WA |  |
0.196 | ||||
|
D08HUC |  |
0.196 | ||||
|
D09PJX |  |
0.194 | ||||
|
D0L5FY |  |
0.194 | ||||
|
D0Y7LD |  |
0.194 | ||||
|
D09SSC |  |
0.183 | ||||
|
D0A4JK |  |
0.182 | ||||
|
D06REO |  |
0.181 | ||||