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[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[7-hydroxy-2-(4-hydroxy-3,5-dimethoxyphenyl)-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromenylium-5-yl]oxyoxan-2-yl]methyl hydrogen carbonate

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 9d7bb807-d7f9-4d3f-8343-5e58eabc7eb4
Taxonomy Phenylpropanoids and polyketides > Flavonoids > Flavonoid glycosides > Anthocyanins > Anthocyanidin-5-O-glycosides
IUPAC Name [(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[7-hydroxy-2-(4-hydroxy-3,5-dimethoxyphenyl)-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromenylium-5-yl]oxyoxan-2-yl]methyl hydrogen carbonate
SMILES (Canonical) COC1=CC(=CC(=C1O)OC)C2=C(C=C3C(=CC(=CC3=[O+]2)O)OC4C(C(C(C(O4)COC(=O)O)O)O)O)OC5C(C(C(C(O5)CO)O)O)O
SMILES (Isomeric) COC1=CC(=CC(=C1O)OC)C2=C(C=C3C(=CC(=CC3=[O+]2)O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)COC(=O)O)O)O)O)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O
InChI InChI=1S/C30H34O19/c1-42-15-3-10(4-16(43-2)20(15)33)27-17(47-29-25(38)23(36)21(34)18(8-31)48-29)7-12-13(45-27)5-11(32)6-14(12)46-28-26(39)24(37)22(35)19(49-28)9-44-30(40)41/h3-7,18-19,21-26,28-29,31,34-39H,8-9H2,1-2H3,(H2-,32,33,40,41)/p+1/t18-,19-,21-,22-,23+,24+,25-,26-,28-,29-/m1/s1
InChI Key JGLPYOOPDJNLDC-BTXJZROQSA-O
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C30H35O19+
Molecular Weight 699.60 g/mol
Exact Mass 699.17725388 g/mol
Topological Polar Surface Area (TPSA) 285.00 Ų
XlogP 0.00
Atomic LogP (AlogP) -1.13
H-Bond Acceptor 17
H-Bond Donor 10
Rotatable Bonds 10

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of [(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[7-hydroxy-2-(4-hydroxy-3,5-dimethoxyphenyl)-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromenylium-5-yl]oxyoxan-2-yl]methyl hydrogen carbonate

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption - 0.7098 70.98%
Caco-2 - 0.8874 88.74%
Blood Brain Barrier - 0.8500 85.00%
Human oral bioavailability - 0.7286 72.86%
Subcellular localzation Mitochondria 0.5435 54.35%
OATP2B1 inhibitior - 0.7134 71.34%
OATP1B1 inhibitior + 0.8387 83.87%
OATP1B3 inhibitior + 0.9606 96.06%
MATE1 inhibitior - 0.8800 88.00%
OCT2 inhibitior - 0.8500 85.00%
BSEP inhibitior + 0.6505 65.05%
P-glycoprotein inhibitior + 0.6277 62.77%
P-glycoprotein substrate - 0.6931 69.31%
CYP3A4 substrate + 0.6210 62.10%
CYP2C9 substrate - 0.8067 80.67%
CYP2D6 substrate - 0.8256 82.56%
CYP3A4 inhibition - 0.9428 94.28%
CYP2C9 inhibition - 0.9049 90.49%
CYP2C19 inhibition - 0.8636 86.36%
CYP2D6 inhibition - 0.9281 92.81%
CYP1A2 inhibition - 0.8757 87.57%
CYP2C8 inhibition + 0.7526 75.26%
CYP inhibitory promiscuity - 0.7498 74.98%
UGT catelyzed - 0.5000 50.00%
Carcinogenicity (binary) - 0.9800 98.00%
Carcinogenicity (trinary) Non-required 0.6714 67.14%
Eye corrosion - 0.9862 98.62%
Eye irritation - 0.9121 91.21%
Skin irritation - 0.8284 82.84%
Skin corrosion - 0.9505 95.05%
Ames mutagenesis - 0.5961 59.61%
Human Ether-a-go-go-Related Gene inhibition + 0.8210 82.10%
Micronuclear + 0.6833 68.33%
Hepatotoxicity - 0.8125 81.25%
skin sensitisation - 0.9139 91.39%
Respiratory toxicity - 0.5000 50.00%
Reproductive toxicity + 0.7444 74.44%
Mitochondrial toxicity - 0.5375 53.75%
Nephrotoxicity - 0.7966 79.66%
Acute Oral Toxicity (c) III 0.6538 65.38%
Estrogen receptor binding + 0.8109 81.09%
Androgen receptor binding + 0.5385 53.85%
Thyroid receptor binding + 0.5295 52.95%
Glucocorticoid receptor binding + 0.6818 68.18%
Aromatase binding + 0.5989 59.89%
PPAR gamma + 0.6617 66.17%
Honey bee toxicity - 0.8003 80.03%
Biodegradation - 0.7750 77.50%
Crustacea aquatic toxicity - 0.6504 65.04%
Fish aquatic toxicity + 0.7712 77.12%

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
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 98.18% 96.09%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 97.63% 91.11%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 93.22% 85.14%
CHEMBL3060 Q9Y345 Glycine transporter 2 92.42% 99.17%
CHEMBL1806 P11388 DNA topoisomerase II alpha 92.07% 89.00%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 90.36% 94.00%
CHEMBL1293249 Q13887 Kruppel-like factor 5 90.32% 86.33%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 90.05% 96.00%
CHEMBL2581 P07339 Cathepsin D 88.55% 98.95%
CHEMBL5255 O00206 Toll-like receptor 4 86.09% 92.50%
CHEMBL3714130 P46095 G-protein coupled receptor 6 84.98% 97.36%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 84.87% 95.56%
CHEMBL3401 O75469 Pregnane X receptor 83.91% 94.73%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 82.89% 92.62%
CHEMBL241 Q14432 Phosphodiesterase 3A 82.76% 92.94%
CHEMBL3091268 Q92753 Nuclear receptor ROR-beta 80.72% 95.50%
CHEMBL1860 P10827 Thyroid hormone receptor alpha 80.23% 99.15%

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.
Pelargonium dolomiticum

Cross-Links

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PubChem 163192950
LOTUS LTS0224695
wikiData Q105127510