NPs Basic Information
|
Name |
Pestalactone C
|
| Molecular Formula | C13H12O6 | |
| IUPAC Name* |
6,8-dihydroxy-3-(hydroxymethyl)-7-methyl-4-methylidene-1-oxoisochromene-5-carbaldehyde
|
|
| SMILES |
C=C1c2c(C=O)c(O)c(C)c(O)c2C(=O)OC1CO
|
|
| InChI |
InChI=1S/C13H12O6/c1-5-8(4-15)19-13(18)10-9(5)7(3-14)11(16)6(2)12(10)17/h3,8,15-17H,1,4H2,2H3/t8-/m0/s1
|
|
| InChIKey |
RXRBOGXHNSIECJ-QMMMGPOBSA-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: | 264.23 | ALogp: | 0.8 |
| HBD: | 3 | HBA: | 6 |
| Rotatable Bonds: | 2 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 104.1 | Aromatic Rings: | 2 |
| Heavy Atoms: | 19 | QED Weighted: | 0.547 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -5.339 | MDCK Permeability: | 0.00000421 |
| Pgp-inhibitor: | 0.002 | Pgp-substrate: | 0 |
| Human Intestinal Absorption (HIA): | 0.05 | 20% Bioavailability (F20%): | 0.647 |
| 30% Bioavailability (F30%): | 0.865 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.032 | Plasma Protein Binding (PPB): | 90.83% |
| Volume Distribution (VD): | 1.099 | Fu: | 4.83% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.197 | CYP1A2-substrate: | 0.081 |
| CYP2C19-inhibitor: | 0.02 | CYP2C19-substrate: | 0.08 |
| CYP2C9-inhibitor: | 0.025 | CYP2C9-substrate: | 0.47 |
| CYP2D6-inhibitor: | 0.019 | CYP2D6-substrate: | 0.193 |
| CYP3A4-inhibitor: | 0.105 | CYP3A4-substrate: | 0.164 |
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ADMET: Excretion
| Clearance (CL): | 7.289 | Half-life (T1/2): | 0.619 |
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ADMET: Toxicity
| hERG Blockers: | 0.002 | Human Hepatotoxicity (H-HT): | 0.067 |
| Drug-inuced Liver Injury (DILI): | 0.836 | AMES Toxicity: | 0.653 |
| Rat Oral Acute Toxicity: | 0.104 | Maximum Recommended Daily Dose: | 0.115 |
| Skin Sensitization: | 0.716 | Carcinogencity: | 0.348 |
| Eye Corrosion: | 0.039 | Eye Irritation: | 0.603 |
| Respiratory Toxicity: | 0.516 |
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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 | ||
| ENC003354 |  |
0.500 | D06JGH |  |
0.260 | ||
| ENC004924 |  |
0.391 | D07AHW |  |
0.246 | ||
| ENC003702 |  |
0.373 | D07MGA |  |
0.220 | ||
| ENC001496 |  |
0.365 | D0YH0N |  |
0.205 | ||
| ENC003029 |  |
0.359 | D07JHH |  |
0.204 | ||
| ENC003669 |  |
0.359 | D0H1AR |  |
0.196 | ||
| ENC003743 |  |
0.359 | D07VLY |  |
0.191 | ||
| ENC000945 |  |
0.356 | D0C9XJ |  |
0.191 | ||
| ENC005995 |  |
0.354 | D0WY9N |  |
0.190 | ||
| ENC004991 |  |
0.353 | D02TJS |  |
0.186 | ||