NPs Basic Information
|
Name |
sorbicilliside B
|
| Molecular Formula | C18H26O8 | |
| IUPAC Name* |
1-[4-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-2-hydroxy-5-methylphenyl]-6-hydroxyhexan-1-one
|
|
| SMILES |
Cc1cc(C(=O)CCCCCO)c(O)cc1OC1OC(CO)C(O)C1O
|
|
| InChI |
InChI=1S/C18H26O8/c1-10-7-11(12(21)5-3-2-4-6-19)13(22)8-14(10)25-18-17(24)16(23)15(9-20)26-18/h7-8,15-20,22-24H,2-6,9H2,1H3/t15-,16+,17+,18-/m1/s1
|
|
| InChIKey |
RHBGIKOFDWBADG-VSZNYVQBSA-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: | 370.4 | ALogp: | 0.3 |
| HBD: | 5 | HBA: | 8 |
| Rotatable Bonds: | 9 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 136.7 | Aromatic Rings: | 2 |
| Heavy Atoms: | 26 | QED Weighted: | 0.316 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -5.473 | MDCK Permeability: | 0.00008970 |
| Pgp-inhibitor: | 0.006 | Pgp-substrate: | 0.101 |
| Human Intestinal Absorption (HIA): | 0.906 | 20% Bioavailability (F20%): | 0.052 |
| 30% Bioavailability (F30%): | 0.974 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.819 | Plasma Protein Binding (PPB): | 56.91% |
| Volume Distribution (VD): | 0.488 | Fu: | 42.86% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.041 | CYP1A2-substrate: | 0.071 |
| CYP2C19-inhibitor: | 0.017 | CYP2C19-substrate: | 0.116 |
| CYP2C9-inhibitor: | 0.002 | CYP2C9-substrate: | 0.297 |
| CYP2D6-inhibitor: | 0.009 | CYP2D6-substrate: | 0.174 |
| CYP3A4-inhibitor: | 0.016 | CYP3A4-substrate: | 0.069 |
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ADMET: Excretion
| Clearance (CL): | 6.986 | Half-life (T1/2): | 0.626 |
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ADMET: Toxicity
| hERG Blockers: | 0.024 | Human Hepatotoxicity (H-HT): | 0.08 |
| Drug-inuced Liver Injury (DILI): | 0.609 | AMES Toxicity: | 0.659 |
| Rat Oral Acute Toxicity: | 0.088 | Maximum Recommended Daily Dose: | 0.011 |
| Skin Sensitization: | 0.072 | Carcinogencity: | 0.348 |
| Eye Corrosion: | 0.003 | Eye Irritation: | 0.018 |
| Respiratory Toxicity: | 0.042 |
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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 | ||
| ENC004787 |  |
0.522 | D06BQU |  |
0.400 | ||
| ENC005772 |  |
0.494 | D0G5AG |  |
0.308 | ||
| ENC004773 |  |
0.467 | D05ZYM |  |
0.294 | ||
| ENC004797 |  |
0.426 | D0S7DV |  |
0.286 | ||
| ENC001625 |  |
0.415 | D0T5BC |  |
0.279 | ||
| ENC004909 |  |
0.411 | D0H3KI |  |
0.275 | ||
| ENC004798 |  |
0.411 | D01TNW |  |
0.274 | ||
| ENC005169 |  |
0.404 | D0H3WI |  |
0.272 | ||
| ENC003752 |  |
0.373 | D07XSN |  |
0.272 | ||
| ENC004076 |  |
0.370 | D0Y7DP |  |
0.272 | ||