NPs Basic Information
|
Name |
sorbicilliside A
|
| Molecular Formula | C14H18O7 | |
| IUPAC Name* |
1-[4-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-2-hydroxy-3-methylphenyl]ethanone
|
|
| SMILES |
CC(=O)c1ccc(OC2OC(CO)C(O)C2O)c(C)c1O
|
|
| InChI |
InChI=1S/C14H18O7/c1-6-9(4-3-8(7(2)16)11(6)17)20-14-13(19)12(18)10(5-15)21-14/h3-4,10,12-15,17-19H,5H2,1-2H3/t10-,12+,13+,14-/m1/s1
|
|
| InChIKey |
ZTOIBGDWVAJKSU-VZZFWQQMSA-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: | 298.29 | ALogp: | -0.3 |
| HBD: | 4 | HBA: | 7 |
| Rotatable Bonds: | 4 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 116.5 | Aromatic Rings: | 2 |
| Heavy Atoms: | 21 | QED Weighted: | 0.584 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -5.534 | MDCK Permeability: | 0.00005880 |
| Pgp-inhibitor: | 0.001 | Pgp-substrate: | 0.076 |
| Human Intestinal Absorption (HIA): | 0.545 | 20% Bioavailability (F20%): | 0.007 |
| 30% Bioavailability (F30%): | 0.147 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.739 | Plasma Protein Binding (PPB): | 76.70% |
| Volume Distribution (VD): | 0.575 | Fu: | 31.98% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.048 | CYP1A2-substrate: | 0.082 |
| CYP2C19-inhibitor: | 0.016 | CYP2C19-substrate: | 0.535 |
| CYP2C9-inhibitor: | 0.002 | CYP2C9-substrate: | 0.359 |
| CYP2D6-inhibitor: | 0.008 | CYP2D6-substrate: | 0.288 |
| CYP3A4-inhibitor: | 0.009 | CYP3A4-substrate: | 0.091 |
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ADMET: Excretion
| Clearance (CL): | 3.789 | Half-life (T1/2): | 0.714 |
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ADMET: Toxicity
| hERG Blockers: | 0.01 | Human Hepatotoxicity (H-HT): | 0.06 |
| Drug-inuced Liver Injury (DILI): | 0.435 | AMES Toxicity: | 0.471 |
| Rat Oral Acute Toxicity: | 0.152 | Maximum Recommended Daily Dose: | 0.009 |
| Skin Sensitization: | 0.054 | Carcinogencity: | 0.737 |
| Eye Corrosion: | 0.003 | Eye Irritation: | 0.02 |
| Respiratory Toxicity: | 0.027 |
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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 | ||
| ENC004076 |  |
0.500 | D06BQU |  |
0.461 | ||
| ENC005773 |  |
0.494 | D05ZYM |  |
0.377 | ||
| ENC004787 |  |
0.488 | D0G5AG |  |
0.368 | ||
| ENC001625 |  |
0.475 | D0Y7DP |  |
0.342 | ||
| ENC005615 |  |
0.468 | D0S7DV |  |
0.342 | ||
| ENC004797 |  |
0.451 | D07XSN |  |
0.342 | ||
| ENC004773 |  |
0.446 | D0H3WI |  |
0.325 | ||
| ENC004291 |  |
0.436 | D0I8RR |  |
0.321 | ||
| ENC004909 |  |
0.434 | D07NSU |  |
0.318 | ||
| ENC004798 |  |
0.434 | D0H2RI |  |
0.318 | ||