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(2S)-2-(3,4-dihydroxyphenyl)-5-hydroxy-7-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-2-yl]oxy-2,3-dihydrochromen-4-one

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 193f6333-768a-4309-83ef-839d4d02a6da
Taxonomy Phenylpropanoids and polyketides > Flavonoids > Flavonoid glycosides > Flavonoid O-glycosides > Flavonoid-7-O-glycosides
IUPAC Name (2S)-2-(3,4-dihydroxyphenyl)-5-hydroxy-7-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-2-yl]oxy-2,3-dihydrochromen-4-one
SMILES (Canonical) CC1C(C(C(C(O1)OCC2C(C(C(C(O2)OC3=CC(=C4C(=O)CC(OC4=C3)C5=CC(=C(C=C5)O)O)O)O)O)O)O)O)O
SMILES (Isomeric) C[C@H]1[C@@H]([C@H]([C@H]([C@H](O1)OC[C@@H]2[C@H]([C@@H]([C@H](C(O2)OC3=CC(=C4C(=O)C[C@H](OC4=C3)C5=CC(=C(C=C5)O)O)O)O)O)O)O)O)O
InChI InChI=1S/C27H32O15/c1-9-20(32)22(34)24(36)26(39-9)38-8-18-21(33)23(35)25(37)27(42-18)40-11-5-14(30)19-15(31)7-16(41-17(19)6-11)10-2-3-12(28)13(29)4-10/h2-6,9,16,18,20-30,32-37H,7-8H2,1H3/t9-,16-,18+,20-,21+,22+,23-,24+,25+,26-,27?/m0/s1
InChI Key OMQADRGFMLGFJF-MWJMZSRHSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C27H32O15
Molecular Weight 596.50 g/mol
Exact Mass 596.17412031 g/mol
Topological Polar Surface Area (TPSA) 245.00 Ų
XlogP -1.40

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of (2S)-2-(3,4-dihydroxyphenyl)-5-hydroxy-7-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-2-yl]oxy-2,3-dihydrochromen-4-one

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 99.72% 91.11%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 96.94% 96.09%
CHEMBL2581 P07339 Cathepsin D 95.77% 98.95%
CHEMBL3137262 O60341 LSD1/CoREST complex 95.17% 97.09%
CHEMBL1951 P21397 Monoamine oxidase A 94.45% 91.49%
CHEMBL1806 P11388 DNA topoisomerase II alpha 93.57% 89.00%
CHEMBL1293249 Q13887 Kruppel-like factor 5 92.32% 86.33%
CHEMBL1860 P10827 Thyroid hormone receptor alpha 92.13% 99.15%
CHEMBL4208 P20618 Proteasome component C5 91.46% 90.00%
CHEMBL3401 O75469 Pregnane X receptor 91.30% 94.73%
CHEMBL4481 P35228 Nitric oxide synthase, inducible 90.54% 94.80%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 88.76% 94.00%
CHEMBL5608 Q16288 NT-3 growth factor receptor 88.66% 95.89%
CHEMBL3714130 P46095 G-protein coupled receptor 6 88.56% 97.36%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 87.98% 95.56%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 85.72% 99.23%
CHEMBL215 P09917 Arachidonate 5-lipoxygenase 83.56% 92.68%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 82.04% 94.45%
CHEMBL226 P30542 Adenosine A1 receptor 81.54% 95.93%
CHEMBL3060 Q9Y345 Glycine transporter 2 81.44% 99.17%
CHEMBL4016 P42262 Glutamate receptor ionotropic, AMPA 2 80.96% 86.92%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 80.68% 90.71%

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.
Citrus × aurantium
Citrus hystrix
Mentha × piperita

Cross-Links

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PubChem 138454315
LOTUS LTS0096238
wikiData Q104391573