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(2S,3R,4S,5S,6R)-2-[[(5S,8R)-1-hydroxy-5-[(2R)-1-hydroxypropan-2-yl]-3,8-dimethyl-5,6,7,8-tetrahydronaphthalen-2-yl]oxy]-6-[[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxymethyl]oxane-3,4,5-triol

Table of Contents

Details
Physical and Chemical Properties
Synonyms
2D Structure
3D Structure
ADMET Properties
Targets (proven and/or predicted)
Plants that contains it
Cross-Links

Details

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Internal ID d741baf7-f9cc-455a-9509-234410595cc2
Taxonomy Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > Glycosyl compounds > Phenolic glycosides
IUPAC Name (2S,3R,4S,5S,6R)-2-[[(5S,8R)-1-hydroxy-5-[(2R)-1-hydroxypropan-2-yl]-3,8-dimethyl-5,6,7,8-tetrahydronaphthalen-2-yl]oxy]-6-[[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxymethyl]oxane-3,4,5-triol
SMILES (Canonical) CC1CCC(C2=C1C(=C(C(=C2)C)OC3C(C(C(C(O3)COC4C(C(C(CO4)O)O)O)O)O)O)O)C(C)CO
SMILES (Isomeric) C[C@@H]1CC[C@H](C2=C1C(=C(C(=C2)C)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO[C@H]4[C@@H]([C@H]([C@@H](CO4)O)O)O)O)O)O)O)[C@@H](C)CO
InChI InChI=1S/C26H40O12/c1-10-4-5-13(12(3)7-27)14-6-11(2)24(20(31)17(10)14)38-26-23(34)21(32)19(30)16(37-26)9-36-25-22(33)18(29)15(28)8-35-25/h6,10,12-13,15-16,18-19,21-23,25-34H,4-5,7-9H2,1-3H3/t10-,12+,13+,15-,16-,18+,19-,21+,22-,23-,25+,26+/m1/s1
InChI Key XJVQGOKRTPWSGD-MFRJEYCMSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C26H40O12
Molecular Weight 544.60 g/mol
Exact Mass 544.25197671 g/mol
Topological Polar Surface Area (TPSA) 199.00 Ų
XlogP -0.70

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of (2S,3R,4S,5S,6R)-2-[[(5S,8R)-1-hydroxy-5-[(2R)-1-hydroxypropan-2-yl]-3,8-dimethyl-5,6,7,8-tetrahydronaphthalen-2-yl]oxy]-6-[[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxymethyl]oxane-3,4,5-triol

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
No predicted properties yet!

Targets

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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 98.67% 91.11%
CHEMBL2581 P07339 Cathepsin D 97.87% 98.95%
CHEMBL225 P28335 Serotonin 2c (5-HT2c) receptor 95.71% 89.62%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 94.70% 96.09%
CHEMBL1806 P11388 DNA topoisomerase II alpha 91.33% 89.00%
CHEMBL253 P34972 Cannabinoid CB2 receptor 89.75% 97.25%
CHEMBL4581 P52732 Kinesin-like protein 1 89.70% 93.18%
CHEMBL226 P30542 Adenosine A1 receptor 88.96% 95.93%
CHEMBL1293255 P15428 15-hydroxyprostaglandin dehydrogenase [NAD+] 88.60% 83.57%
CHEMBL5608 Q16288 NT-3 growth factor receptor 88.39% 95.89%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 88.24% 95.89%
CHEMBL3137262 O60341 LSD1/CoREST complex 87.88% 97.09%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 84.68% 90.71%
CHEMBL1075162 Q13304 Uracil nucleotide/cysteinyl leukotriene receptor 84.14% 80.33%
CHEMBL1293249 Q13887 Kruppel-like factor 5 83.70% 86.33%
CHEMBL2781 P19634 Sodium/hydrogen exchanger 1 83.60% 90.24%
CHEMBL3060 Q9Y345 Glycine transporter 2 83.25% 99.17%
CHEMBL3401 O75469 Pregnane X receptor 82.57% 94.73%
CHEMBL3476 O15111 Inhibitor of nuclear factor kappa B kinase alpha subunit 82.33% 95.83%
CHEMBL3359 P21462 Formyl peptide receptor 1 82.00% 93.56%
CHEMBL4040 P28482 MAP kinase ERK2 81.71% 83.82%
CHEMBL1860 P10827 Thyroid hormone receptor alpha 81.39% 99.15%
CHEMBL2345 P51812 Ribosomal protein S6 kinase alpha 3 81.11% 95.64%

Plants that contains it

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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.
Alangium premnifolium

Cross-Links

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PubChem 162975955
LOTUS LTS0090336
wikiData Q105329246