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3-[[(2R,3S,4R,5S,6S)-6-[7-[(2S,3S,4S,5S,6R)-6-[3-(3,4-dihydroxyphenyl)prop-2-enoyloxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-5-hydroxy-2-[4-hydroxy-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(E)-3-[3-hydroxy-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(E)-3-[3-hydroxy-4-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]prop-2-enoyl]oxymethyl]oxan-2-yl]oxyphenyl]prop-2-enoyl]oxymethyl]oxan-2-yl]oxyphenyl]chromenylium-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methoxy]-3-oxopropanoic acid

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 bd02b770-c646-4e78-94b8-c1dcef5baa78
Taxonomy Phenylpropanoids and polyketides > Flavonoids > Flavonoid glycosides > Anthocyanidin 7-O-p-coumaroyl glycosides > Anthocyanidin 7-O-6-p-coumaroyl glycosides
IUPAC Name 3-[[(2R,3S,4R,5S,6S)-6-[7-[(2S,3S,4S,5S,6R)-6-[3-(3,4-dihydroxyphenyl)prop-2-enoyloxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-5-hydroxy-2-[4-hydroxy-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(E)-3-[3-hydroxy-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(E)-3-[3-hydroxy-4-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]prop-2-enoyl]oxymethyl]oxan-2-yl]oxyphenyl]prop-2-enoyl]oxymethyl]oxan-2-yl]oxyphenyl]chromenylium-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methoxy]-3-oxopropanoic acid
SMILES (Canonical) C1=CC(=C(C=C1C=CC(=O)OCC2C(C(C(C(O2)OC3=CC(=C4C=C(C(=[O+]C4=C3)C5=CC(=C(C=C5)O)OC6C(C(C(C(O6)COC(=O)C=CC7=CC(=C(C=C7)OC8C(C(C(C(O8)COC(=O)C=CC9=CC(=C(C=C9)OC1C(C(C(C(O1)CO)O)O)O)O)O)O)O)O)O)O)O)OC1C(C(C(C(O1)COC(=O)CC(=O)O)O)O)O)O)O)O)O)O)O
SMILES (Isomeric) C1=CC(=C(C=C1C=CC(=O)OC[C@@H]2[C@H]([C@@H]([C@@H]([C@@H](O2)OC3=CC(=C4C=C(C(=[O+]C4=C3)C5=CC(=C(C=C5)O)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)COC(=O)/C=C/C7=CC(=C(C=C7)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)COC(=O)/C=C/C9=CC(=C(C=C9)O[C@H]1[C@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O)O)O)O)O)O)O)O)O)O[C@H]1[C@H]([C@@H]([C@@H]([C@H](O1)COC(=O)CC(=O)O)O)O)O)O)O)O)O)O)O
InChI InChI=1S/C75H80O43/c76-23-45-55(89)60(94)66(100)72(114-45)110-40-10-2-29(16-38(40)81)5-13-52(86)105-25-47-57(91)62(96)67(101)73(116-47)111-41-11-3-30(17-39(41)82)6-14-53(87)106-26-48-58(92)63(97)68(102)74(117-48)112-43-18-31(7-9-35(43)78)70-44(113-75-69(103)64(98)59(93)49(118-75)27-107-54(88)22-50(83)84)21-33-36(79)19-32(20-42(33)109-70)108-71-65(99)61(95)56(90)46(115-71)24-104-51(85)12-4-28-1-8-34(77)37(80)15-28/h1-21,45-49,55-69,71-76,89-103H,22-27H2,(H6-,77,78,79,80,81,82,83,84,85)/p+1/b13-5+,14-6+/t45-,46-,47-,48-,49-,55-,56-,57-,58-,59-,60+,61+,62+,63+,64-,65+,66+,67-,68-,69+,71-,72-,73-,74-,75-/m1/s1
InChI Key FJMKZFRWAZTBGW-XROATSQBSA-O
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C75H81O43+
Molecular Weight 1670.40 g/mol
Exact Mass 1669.4151562 g/mol
Topological Polar Surface Area (TPSA) 681.00 Ų
XlogP 0.00

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of 3-[[(2R,3S,4R,5S,6S)-6-[7-[(2S,3S,4S,5S,6R)-6-[3-(3,4-dihydroxyphenyl)prop-2-enoyloxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-5-hydroxy-2-[4-hydroxy-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(E)-3-[3-hydroxy-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(E)-3-[3-hydroxy-4-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]prop-2-enoyl]oxymethyl]oxan-2-yl]oxyphenyl]prop-2-enoyl]oxymethyl]oxan-2-yl]oxyphenyl]chromenylium-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methoxy]-3-oxopropanoic acid

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 99.16% 91.11%
CHEMBL1951 P21397 Monoamine oxidase A 97.93% 91.49%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 97.54% 96.00%
CHEMBL1860 P10827 Thyroid hormone receptor alpha 95.98% 99.15%
CHEMBL1806 P11388 DNA topoisomerase II alpha 95.32% 89.00%
CHEMBL1293249 Q13887 Kruppel-like factor 5 94.84% 86.33%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 94.44% 96.09%
CHEMBL3060 Q9Y345 Glycine transporter 2 94.41% 99.17%
CHEMBL3194 P02766 Transthyretin 90.45% 90.71%
CHEMBL4016 P42262 Glutamate receptor ionotropic, AMPA 2 89.22% 86.92%
CHEMBL3475 P05121 Plasminogen activator inhibitor-1 87.93% 83.00%
CHEMBL3476 O15111 Inhibitor of nuclear factor kappa B kinase alpha subunit 87.67% 95.83%
CHEMBL3137262 O60341 LSD1/CoREST complex 87.11% 97.09%
CHEMBL2581 P07339 Cathepsin D 84.49% 98.95%
CHEMBL3091268 Q92753 Nuclear receptor ROR-beta 84.10% 95.50%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 83.37% 95.56%
CHEMBL5339 Q5NUL3 G-protein coupled receptor 120 83.13% 95.78%
CHEMBL5608 Q16288 NT-3 growth factor receptor 82.53% 95.89%
CHEMBL2111367 P27986 PI3-kinase p110-alpha/p85-alpha 81.95% 94.33%
CHEMBL221 P23219 Cyclooxygenase-1 80.99% 90.17%

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.
Bletilla striata

Cross-Links

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PubChem 163192092
LOTUS LTS0149525
wikiData Q104996219