1-[8-[(2S,3R,4S,5S,6R)-6-[[(2R,3R,4S,5R,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxyoxan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-1-hydroxy-6-methoxy-3-methylnaphthalen-2-yl]ethanone
Internal ID | f6109610-c590-43f9-9b5c-846eab8bc444 |
Taxonomy | Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > Oligosaccharides |
IUPAC Name | 1-[8-[(2S,3R,4S,5S,6R)-6-[[(2R,3R,4S,5R,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxyoxan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-1-hydroxy-6-methoxy-3-methylnaphthalen-2-yl]ethanone |
SMILES (Canonical) | CC1=CC2=CC(=CC(=C2C(=C1C(=O)C)O)OC3C(C(C(C(O3)COC4C(C(C(C(O4)CO)O)OC5C(C(C(C(O5)COC6C(C(C(C(O6)CO)O)O)O)O)O)O)O)O)O)O)OC |
SMILES (Isomeric) | CC1=CC2=CC(=CC(=C2C(=C1C(=O)C)O)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)O)O)O)O)O)O)O)OC |
InChI | InChI=1S/C38H54O24/c1-11-4-13-5-14(54-3)6-15(21(13)26(46)20(11)12(2)41)57-37-31(51)28(48)23(43)18(60-37)10-56-36-33(53)34(25(45)17(8-40)59-36)62-38-32(52)29(49)24(44)19(61-38)9-55-35-30(50)27(47)22(42)16(7-39)58-35/h4-6,16-19,22-25,27-40,42-53H,7-10H2,1-3H3/t16-,17-,18-,19-,22-,23-,24-,25-,27+,28+,29+,30-,31-,32-,33-,34+,35-,36-,37-,38+/m1/s1 |
InChI Key | VCHBPQZDLAWBAE-LYNVEEQFSA-N |
Popularity | 0 references in papers |
Molecular Formula | C38H54O24 |
Molecular Weight | 894.80 g/mol |
Exact Mass | 894.30050258 g/mol |
Topological Polar Surface Area (TPSA) | 383.00 Ų |
XlogP | -4.70 |
245724-10-1 |
1-[8-[(O-beta-D-Glucopyranosyl-(1-->6)-O-beta-D-glucopyranosyl-(1-->3)-O-beta-D-glucopyranosyl-(1-->6)-beta-D-glucopyranosyl)oxy]-1-hydroxy-6-methoxy-3-methyl-2-naphthalenyl]ethanone |
Target | Value | Probability (raw) | Probability (%) |
---|---|---|---|
No predicted properties yet! |
Proven Targets:
CHEMBL ID | UniProt ID | Name | Min activity | Assay type | Source |
---|---|---|---|---|---|
No proven targets yet! |
Predicted Targets (via Super-PRED):
CHEMBL ID | UniProt ID | Name | Probability | Model accuracy |
---|---|---|---|---|
CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 99.37% | 91.11% |
CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 94.84% | 96.00% |
CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 94.14% | 94.00% |
CHEMBL3401 | O75469 | Pregnane X receptor | 93.94% | 94.73% |
CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 93.93% | 96.09% |
CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 93.37% | 85.14% |
CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 91.49% | 86.33% |
CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 89.74% | 99.17% |
CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 87.35% | 99.15% |
CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 87.20% | 96.95% |
CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 86.89% | 89.00% |
CHEMBL3714130 | P46095 | G-protein coupled receptor 6 | 85.10% | 97.36% |
CHEMBL4581 | P52732 | Kinesin-like protein 1 | 84.71% | 93.18% |
CHEMBL4208 | P20618 | Proteasome component C5 | 83.71% | 90.00% |
CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 82.35% | 95.50% |
CHEMBL4016 | P42262 | Glutamate receptor ionotropic, AMPA 2 | 82.13% | 86.92% |
CHEMBL4657 | Q6V1X1 | Dipeptidyl peptidase VIII | 81.13% | 97.21% |
CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 80.89% | 95.56% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
To see more specific details click the taxa you are interested in.
To see more specific details click the taxa you are interested in.
Senna tora |
PubChem | 10700904 |
LOTUS | LTS0191943 |
wikiData | Q105283689 |