3-[[(2S,3S,4S,5R,6R)-6-[3-[(2R,3S,4S,5R,6S)-3-[(2R,3S,4R,5R)-4,5-dihydroxy-3-[3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoyloxy]oxan-2-yl]oxy-4,5-dihydroxy-6-[[(E)-3-[4-[(2S,3S,4S,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]prop-2-enoyl]oxymethyl]oxan-2-yl]oxy-2-(3,4-dihydroxyphenyl)-7-hydroxychromenylium-5-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methoxy]-3-oxopropanoic acid
Internal ID | cb613b55-a6e5-47a1-9f35-8787bebd1208 |
Taxonomy | Phenylpropanoids and polyketides > Flavonoids > Flavonoid glycosides > Anthocyanidin 3-O-p-coumaroyl glycosides > Anthocyanidin 3-O-6-p-coumaroyl glycosides |
IUPAC Name | 3-[[(2S,3S,4S,5R,6R)-6-[3-[(2R,3S,4S,5R,6S)-3-[(2R,3S,4R,5R)-4,5-dihydroxy-3-[3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoyloxy]oxan-2-yl]oxy-4,5-dihydroxy-6-[[(E)-3-[4-[(2S,3S,4S,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]prop-2-enoyl]oxymethyl]oxan-2-yl]oxy-2-(3,4-dihydroxyphenyl)-7-hydroxychromenylium-5-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methoxy]-3-oxopropanoic acid |
SMILES (Canonical) | COC1=CC(=CC(=C1O)OC)C=CC(=O)OC2C(C(COC2OC3C(C(C(OC3OC4=C([O+]=C5C=C(C=C(C5=C4)OC6C(C(C(C(O6)COC(=O)CC(=O)O)O)O)O)O)C7=CC(=C(C=C7)O)O)COC(=O)C=CC8=CC=C(C=C8)OC9C(C(C(C(O9)CO)O)O)O)O)O)O)O |
SMILES (Isomeric) | COC1=CC(=CC(=C1O)OC)C=CC(=O)O[C@H]2[C@@H]([C@@H](CO[C@@H]2O[C@H]3[C@H]([C@H]([C@@H](O[C@@H]3OC4=C([O+]=C5C=C(C=C(C5=C4)O[C@@H]6[C@@H]([C@H]([C@@H]([C@@H](O6)COC(=O)CC(=O)O)O)O)O)O)C7=CC(=C(C=C7)O)O)COC(=O)/C=C/C8=CC=C(C=C8)O[C@H]9[C@H]([C@H]([C@@H]([C@@H](O9)CO)O)O)O)O)O)O)O |
InChI | InChI=1S/C61H66O34/c1-82-35-13-25(14-36(83-2)46(35)73)6-12-43(70)94-56-45(72)32(66)21-86-60(56)95-57-52(79)49(76)40(22-84-42(69)11-5-24-3-8-28(9-4-24)87-58-53(80)50(77)47(74)38(20-62)91-58)93-61(57)90-37-18-29-33(88-55(37)26-7-10-30(64)31(65)15-26)16-27(63)17-34(29)89-59-54(81)51(78)48(75)39(92-59)23-85-44(71)19-41(67)68/h3-18,32,38-40,45,47-54,56-62,66,72,74-81H,19-23H2,1-2H3,(H4-,63,64,65,67,68,70,73)/p+1/b11-5+/t32-,38+,39+,40+,45-,47-,48-,49+,50+,51+,52+,53+,54-,56+,57+,58-,59+,60-,61+/m1/s1 |
InChI Key | QRNIDVBVORPNBX-WSXZECFZSA-O |
Popularity | 0 references in papers |
Molecular Formula | C61H67O34+ |
Molecular Weight | 1344.20 g/mol |
Exact Mass | 1343.3513742 g/mol |
Topological Polar Surface Area (TPSA) | 513.00 Ų |
XlogP | 0.00 |
There are no found synonyms. |
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 | 99.87% | 91.11% |
CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 98.89% | 96.00% |
CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 98.51% | 96.09% |
CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 97.56% | 89.00% |
CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 97.11% | 86.33% |
CHEMBL221 | P23219 | Cyclooxygenase-1 | 96.58% | 90.17% |
CHEMBL1951 | P21397 | Monoamine oxidase A | 96.31% | 91.49% |
CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 95.34% | 99.15% |
CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 94.84% | 95.56% |
CHEMBL3137262 | O60341 | LSD1/CoREST complex | 93.70% | 97.09% |
CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 93.28% | 99.17% |
CHEMBL226 | P30542 | Adenosine A1 receptor | 91.91% | 95.93% |
CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 91.31% | 85.14% |
CHEMBL2581 | P07339 | Cathepsin D | 90.51% | 98.95% |
CHEMBL3476 | O15111 | Inhibitor of nuclear factor kappa B kinase alpha subunit | 90.18% | 95.83% |
CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 90.07% | 94.33% |
CHEMBL3714130 | P46095 | G-protein coupled receptor 6 | 88.58% | 97.36% |
CHEMBL4016 | P42262 | Glutamate receptor ionotropic, AMPA 2 | 87.57% | 86.92% |
CHEMBL2243 | O00519 | Anandamide amidohydrolase | 86.75% | 97.53% |
CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 86.66% | 95.89% |
CHEMBL5255 | O00206 | Toll-like receptor 4 | 86.18% | 92.50% |
CHEMBL2179 | P04062 | Beta-glucocerebrosidase | 85.95% | 85.31% |
CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 85.67% | 95.50% |
CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 85.56% | 94.00% |
CHEMBL340 | P08684 | Cytochrome P450 3A4 | 85.33% | 91.19% |
CHEMBL4208 | P20618 | Proteasome component C5 | 84.62% | 90.00% |
CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 84.11% | 92.62% |
CHEMBL3194 | P02766 | Transthyretin | 83.67% | 90.71% |
CHEMBL3401 | O75469 | Pregnane X receptor | 82.23% | 94.73% |
CHEMBL225 | P28335 | Serotonin 2c (5-HT2c) receptor | 81.75% | 89.62% |
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.
Arabidopsis thaliana |
PubChem | 163192166 |
LOTUS | LTS0083872 |
wikiData | Q23449331 |