(2S,3R,4S,5S,6S)-2-[2-(3,4-dihydroxyphenyl)-7-hydroxy-3-[(2S,3R,4R,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromenylium-5-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
Internal ID | c9ef25db-786b-4fde-b1e9-91d2d7d251f3 |
Taxonomy | Phenylpropanoids and polyketides > Flavonoids > Flavonoid glycosides > Anthocyanins > Anthocyanidin-5-O-glycosides |
IUPAC Name | (2S,3R,4S,5S,6S)-2-[2-(3,4-dihydroxyphenyl)-7-hydroxy-3-[(2S,3R,4R,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromenylium-5-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol |
SMILES (Canonical) | C1=CC(=C(C=C1C2=C(C=C3C(=CC(=CC3=[O+]2)O)OC4C(C(C(C(O4)CO)O)O)O)OC5C(C(C(C(O5)CO)O)O)O)O)O |
SMILES (Isomeric) | C1=CC(=C(C=C1C2=C(C=C3C(=CC(=CC3=[O+]2)O)O[C@H]4[C@@H]([C@H]([C@@H]([C@@H](O4)CO)O)O)O)O[C@H]5[C@@H]([C@@H]([C@@H]([C@@H](O5)CO)O)O)O)O)O |
InChI | InChI=1S/C27H30O16/c28-7-17-19(33)21(35)23(37)26(42-17)40-15-5-10(30)4-14-11(15)6-16(25(39-14)9-1-2-12(31)13(32)3-9)41-27-24(38)22(36)20(34)18(8-29)43-27/h1-6,17-24,26-29,33-38H,7-8H2,(H2-,30,31,32)/p+1/t17-,18-,19+,20+,21-,22+,23+,24+,26+,27+/m0/s1 |
InChI Key | RDFLLVCQYHQOBU-GPGGJFNDSA-O |
Popularity | 0 references in papers |
Molecular Formula | C27H31O16+ |
Molecular Weight | 611.50 g/mol |
Exact Mass | 611.16120990 g/mol |
Topological Polar Surface Area (TPSA) | 260.00 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 | 99.26% | 91.11% |
CHEMBL1951 | P21397 | Monoamine oxidase A | 95.66% | 91.49% |
CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 94.61% | 99.15% |
CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 91.62% | 96.09% |
CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 91.36% | 89.00% |
CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 89.39% | 94.00% |
CHEMBL5339 | Q5NUL3 | G-protein coupled receptor 120 | 88.44% | 95.78% |
CHEMBL2581 | P07339 | Cathepsin D | 87.37% | 98.95% |
CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 87.27% | 99.17% |
CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 86.52% | 86.33% |
CHEMBL241 | Q14432 | Phosphodiesterase 3A | 86.04% | 92.94% |
CHEMBL3194 | P02766 | Transthyretin | 85.00% | 90.71% |
CHEMBL225 | P28335 | Serotonin 2c (5-HT2c) receptor | 84.66% | 89.62% |
CHEMBL4016 | P42262 | Glutamate receptor ionotropic, AMPA 2 | 84.09% | 86.92% |
CHEMBL213 | P08588 | Beta-1 adrenergic receptor | 82.71% | 95.56% |
CHEMBL3137262 | O60341 | LSD1/CoREST complex | 82.63% | 97.09% |
CHEMBL3401 | O75469 | Pregnane X receptor | 82.51% | 94.73% |
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.
Allium cepa |
Cyclamen persicum |
Geranium sylvaticum |
Lonicera caerulea |
Ocimum basilicum |
Pelargonium dolomiticum |
Sambucus canadensis |
Saraca indica |
PubChem | 154496409 |
LOTUS | LTS0184296 |
wikiData | Q105234181 |