NPs Basic Information
|
Name |
diglucosyldirhamnoside
|
| Molecular Formula | C24H42O18 | |
| IUPAC Name* |
2-[6-[6-(4,5-dihydroxy-2-methyloxan-3-yl)oxy-4,5-dihydroxy-2-methyloxan-3-yl]oxy-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
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|
| SMILES |
CC1OCC(O)C(O)C1OC1OC(C)C(OC2OC(CO)C(OC3OC(CO)C(O)C(O)C3O)C(O)C2O)C(O)C1O
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|
| InChI |
InChI=1S/C24H42O18/c1-6-19(11(28)8(27)5-36-6)40-22-17(34)14(31)20(7(2)37-22)41-24-18(35)15(32)21(10(4-26)39-24)42-23-16(33)13(30)12(29)9(3-25)38-23/h6-35H,3-5H2,1-2H3
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| InChIKey |
XROLHKAFADGKLG-UHFFFAOYSA-N
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|
| Synonyms |
NA
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| 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: | 618.58 | ALogp: | -7.0 |
| HBD: | 11 | HBA: | 18 |
| Rotatable Bonds: | 8 | Lipinski's rule of five: | Rejected |
| Polar Surface Area: | 287.1 | Aromatic Rings: | 4 |
| Heavy Atoms: | 42 | QED Weighted: | 0.099 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -6.367 | MDCK Permeability: | 0.00085599 |
| Pgp-inhibitor: | 0.003 | Pgp-substrate: | 0.905 |
| Human Intestinal Absorption (HIA): | 0.999 | 20% Bioavailability (F20%): | 0.979 |
| 30% Bioavailability (F30%): | 1 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.391 | Plasma Protein Binding (PPB): | 7.95% |
| Volume Distribution (VD): | 0.02 | Fu: | 56.23% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0 | CYP1A2-substrate: | 0.006 |
| CYP2C19-inhibitor: | 0.002 | CYP2C19-substrate: | 0.051 |
| CYP2C9-inhibitor: | 0 | CYP2C9-substrate: | 0.052 |
| CYP2D6-inhibitor: | 0 | CYP2D6-substrate: | 0.07 |
| CYP3A4-inhibitor: | 0.002 | CYP3A4-substrate: | 0 |
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ADMET: Excretion
| Clearance (CL): | 0.774 | Half-life (T1/2): | 0.304 |
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ADMET: Toxicity
| hERG Blockers: | 0.019 | Human Hepatotoxicity (H-HT): | 0.097 |
| Drug-inuced Liver Injury (DILI): | 0.308 | AMES Toxicity: | 0.099 |
| Rat Oral Acute Toxicity: | 0.121 | Maximum Recommended Daily Dose: | 0 |
| Skin Sensitization: | 0.003 | Carcinogencity: | 0.021 |
| Eye Corrosion: | 0.003 | Eye Irritation: | 0.004 |
| Respiratory Toxicity: | 0.006 |
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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 | ||
| ENC004460 |  |
0.593 | D0AD5C |  |
0.593 | ||
| ENC002797 |  |
0.444 | D0A8RX |  |
0.570 | ||
| ENC002180 |  |
0.420 | D04NDM |  |
0.527 | ||
| ENC001894 |  |
0.411 | D07BSE |  |
0.518 | ||
| ENC002655 |  |
0.399 | D05JNI |  |
0.477 | ||
| ENC002245 |  |
0.386 | D0YV1Q |  |
0.467 | ||
| ENC002950 |  |
0.383 | D04MRG |  |
0.438 | ||
| ENC001933 |  |
0.378 | D0P2IT |  |
0.434 | ||
| ENC001939 |  |
0.366 | D0Y3MO |  |
0.419 | ||
| ENC001938 |  |
0.359 | D07ORO |  |
0.410 | ||