NPs Basic Information
|
Name |
pestalotione C
|
| Molecular Formula | C22H24O11 | |
| IUPAC Name* |
methyl3-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-2-(2,6-dihydroxy-4-methylbenzoyl)-5-methoxybenzoate
|
|
| SMILES |
COC(=O)c1cc(OC)cc(OC2OC(CO)C(O)C2O)c1C(=O)c1c(O)cc(C)cc1O
|
|
| InChI |
InChI=1S/C22H24O11/c1-9-4-12(24)17(13(25)5-9)19(27)16-11(21(29)31-3)6-10(30-2)7-14(16)32-22-20(28)18(26)15(8-23)33-22/h4-7,15,18,20,22-26,28H,8H2,1-3H3/t15-,18-,20-,22+/m0/s1
|
|
| InChIKey |
NSNMDUCXBDGMAW-DKWQAAHISA-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: | 464.42 | ALogp: | 0.3 |
| HBD: | 5 | HBA: | 11 |
| Rotatable Bonds: | 7 | Lipinski's rule of five: | Rejected |
| Polar Surface Area: | 172.2 | Aromatic Rings: | 3 |
| Heavy Atoms: | 33 | QED Weighted: | 0.288 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -6.174 | MDCK Permeability: | 0.00002150 |
| Pgp-inhibitor: | 0.041 | Pgp-substrate: | 0.686 |
| Human Intestinal Absorption (HIA): | 0.907 | 20% Bioavailability (F20%): | 0.025 |
| 30% Bioavailability (F30%): | 0.98 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.119 | Plasma Protein Binding (PPB): | 83.13% |
| Volume Distribution (VD): | 0.527 | Fu: | 7.80% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.149 | CYP1A2-substrate: | 0.38 |
| CYP2C19-inhibitor: | 0.031 | CYP2C19-substrate: | 0.072 |
| CYP2C9-inhibitor: | 0.044 | CYP2C9-substrate: | 0.357 |
| CYP2D6-inhibitor: | 0.25 | CYP2D6-substrate: | 0.221 |
| CYP3A4-inhibitor: | 0.353 | CYP3A4-substrate: | 0.137 |
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ADMET: Excretion
| Clearance (CL): | 13.39 | Half-life (T1/2): | 0.414 |
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ADMET: Toxicity
| hERG Blockers: | 0.019 | Human Hepatotoxicity (H-HT): | 0.055 |
| Drug-inuced Liver Injury (DILI): | 0.957 | AMES Toxicity: | 0.816 |
| Rat Oral Acute Toxicity: | 0.022 | Maximum Recommended Daily Dose: | 0.076 |
| Skin Sensitization: | 0.03 | Carcinogencity: | 0.048 |
| Eye Corrosion: | 0.003 | Eye Irritation: | 0.053 |
| Respiratory Toxicity: | 0.04 |
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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 | ||
| ENC005979 |  |
0.660 | D0I9HF |  |
0.335 | ||
| ENC002375 |  |
0.628 | D06BQU |  |
0.333 | ||
| ENC000936 |  |
0.594 | D0TC7C |  |
0.325 | ||
| ENC004806 |  |
0.592 | D0AZ8C |  |
0.290 | ||
| ENC002109 |  |
0.535 | D0Z2LG |  |
0.282 | ||
| ENC005978 |  |
0.515 | D09LBS |  |
0.282 | ||
| ENC002468 |  |
0.515 | D0Q0PR |  |
0.276 | ||
| ENC003752 |  |
0.509 | D02VCJ |  |
0.274 | ||
| ENC003813 |  |
0.500 | D0H0SJ |  |
0.273 | ||
| ENC005170 |  |
0.500 | D09NIB |  |
0.261 | ||