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3-[[(2S,3R,4S,5R,6S)-6-[3-[(2S,3R,4S,5R,6R)-6-[(2-carboxyacetyl)oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-2-(3,4-dihydroxy-5-methoxyphenyl)-5-hydroxychromenylium-7-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 b687523c-8482-4716-90b8-756df4655931
Taxonomy Phenylpropanoids and polyketides > Flavonoids > Flavonoid glycosides > Anthocyanins > Anthocyanidin-7-O-Glycosides
IUPAC Name 3-[[(2S,3R,4S,5R,6S)-6-[3-[(2S,3R,4S,5R,6R)-6-[(2-carboxyacetyl)oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-2-(3,4-dihydroxy-5-methoxyphenyl)-5-hydroxychromenylium-7-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methoxy]-3-oxopropanoic acid
SMILES (Canonical) COC1=CC(=CC(=C1O)O)C2=[O+]C3=CC(=CC(=C3C=C2OC4C(C(C(C(O4)COC(=O)CC(=O)O)O)O)O)O)OC5C(C(C(C(O5)COC(=O)CC(=O)O)O)O)O
SMILES (Isomeric) COC1=CC(=CC(=C1O)O)C2=[O+]C3=CC(=CC(=C3C=C2O[C@H]4[C@@H]([C@H]([C@H]([C@H](O4)COC(=O)CC(=O)O)O)O)O)O)O[C@H]5[C@@H]([C@H]([C@H]([C@@H](O5)COC(=O)CC(=O)O)O)O)O
InChI InChI=1S/C34H36O23/c1-50-17-3-11(2-15(36)25(17)43)32-18(55-34-31(49)29(47)27(45)20(57-34)10-52-24(42)8-22(39)40)6-13-14(35)4-12(5-16(13)54-32)53-33-30(48)28(46)26(44)19(56-33)9-51-23(41)7-21(37)38/h2-6,19-20,26-31,33-34,44-49H,7-10H2,1H3,(H4-,35,36,37,38,39,40,43)/p+1/t19-,20+,26-,27-,28-,29-,30+,31+,33+,34+/m0/s1
InChI Key KFNIYQMLDQZODP-KGVZCACQSA-O
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C34H37O23+
Molecular Weight 813.60 g/mol
Exact Mass 813.17256242 g/mol
Topological Polar Surface Area (TPSA) 356.00 Ų
XlogP 0.00
Atomic LogP (AlogP) -2.09
H-Bond Acceptor 20
H-Bond Donor 11
Rotatable Bonds 14

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of 3-[[(2S,3R,4S,5R,6S)-6-[3-[(2S,3R,4S,5R,6R)-6-[(2-carboxyacetyl)oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-2-(3,4-dihydroxy-5-methoxyphenyl)-5-hydroxychromenylium-7-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 (%)
Human Intestinal Absorption - 0.7583 75.83%
Caco-2 - 0.8745 87.45%
Blood Brain Barrier - 0.7750 77.50%
Human oral bioavailability - 0.6000 60.00%
Subcellular localzation Mitochondria 0.4713 47.13%
OATP2B1 inhibitior - 0.7153 71.53%
OATP1B1 inhibitior + 0.8741 87.41%
OATP1B3 inhibitior + 0.9624 96.24%
MATE1 inhibitior - 0.9200 92.00%
OCT2 inhibitior - 0.7500 75.00%
BSEP inhibitior + 0.9273 92.73%
P-glycoprotein inhibitior + 0.7165 71.65%
P-glycoprotein substrate - 0.5474 54.74%
CYP3A4 substrate + 0.6438 64.38%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8463 84.63%
CYP3A4 inhibition - 0.9419 94.19%
CYP2C9 inhibition - 0.9195 91.95%
CYP2C19 inhibition - 0.8747 87.47%
CYP2D6 inhibition - 0.9286 92.86%
CYP1A2 inhibition - 0.8869 88.69%
CYP2C8 inhibition + 0.7878 78.78%
CYP inhibitory promiscuity - 0.9351 93.51%
UGT catelyzed + 0.7000 70.00%
Carcinogenicity (binary) - 0.9700 97.00%
Carcinogenicity (trinary) Non-required 0.6054 60.54%
Eye corrosion - 0.9891 98.91%
Eye irritation - 0.9040 90.40%
Skin irritation - 0.8342 83.42%
Skin corrosion - 0.9472 94.72%
Ames mutagenesis - 0.6054 60.54%
Human Ether-a-go-go-Related Gene inhibition + 0.7854 78.54%
Micronuclear + 0.6859 68.59%
Hepatotoxicity - 0.7448 74.48%
skin sensitisation - 0.9187 91.87%
Respiratory toxicity + 0.5889 58.89%
Reproductive toxicity + 0.8444 84.44%
Mitochondrial toxicity + 0.6875 68.75%
Nephrotoxicity - 0.9024 90.24%
Acute Oral Toxicity (c) III 0.6613 66.13%
Estrogen receptor binding + 0.7783 77.83%
Androgen receptor binding + 0.5845 58.45%
Thyroid receptor binding - 0.5000 50.00%
Glucocorticoid receptor binding + 0.6222 62.22%
Aromatase binding + 0.5586 55.86%
PPAR gamma + 0.7094 70.94%
Honey bee toxicity - 0.8255 82.55%
Biodegradation - 0.7750 77.50%
Crustacea aquatic toxicity - 0.6149 61.49%
Fish aquatic toxicity + 0.8938 89.38%

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 99.10% 91.11%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 98.12% 96.09%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 97.11% 85.14%
CHEMBL3060 Q9Y345 Glycine transporter 2 94.54% 99.17%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 94.20% 94.00%
CHEMBL1860 P10827 Thyroid hormone receptor alpha 93.63% 99.15%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 92.61% 96.00%
CHEMBL1806 P11388 DNA topoisomerase II alpha 89.42% 89.00%
CHEMBL1293249 Q13887 Kruppel-like factor 5 87.70% 86.33%
CHEMBL2581 P07339 Cathepsin D 87.55% 98.95%
CHEMBL3714130 P46095 G-protein coupled receptor 6 86.55% 97.36%
CHEMBL218 P21554 Cannabinoid CB1 receptor 85.78% 96.61%
CHEMBL2111367 P27986 PI3-kinase p110-alpha/p85-alpha 85.07% 94.33%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 84.87% 95.56%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 84.34% 92.62%
CHEMBL3091268 Q92753 Nuclear receptor ROR-beta 83.62% 95.50%
CHEMBL3401 O75469 Pregnane X receptor 82.84% 94.73%
CHEMBL5255 O00206 Toll-like receptor 4 82.48% 92.50%
CHEMBL5608 Q16288 NT-3 growth factor receptor 80.52% 95.89%
CHEMBL2243 O00519 Anandamide amidohydrolase 80.39% 97.53%
CHEMBL340 P08684 Cytochrome P450 3A4 80.32% 91.19%

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.
Crocus chrysanthus

Cross-Links

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PubChem 163191023
LOTUS LTS0165569
wikiData Q105140488