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[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-[7-hydroxy-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-(3,4,5-trihydroxyphenyl)chromenylium-3-yl]oxyoxan-2-yl]methyl (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate

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 43c76628-5148-4810-8ec5-4c76b8820fe6
Taxonomy Phenylpropanoids and polyketides > Flavonoids > Flavonoid glycosides > Anthocyanidin 3-O-p-coumaroyl glycosides > Anthocyanidin 3-O-6-p-coumaroyl glycosides
IUPAC Name [(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-[7-hydroxy-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-(3,4,5-trihydroxyphenyl)chromenylium-3-yl]oxyoxan-2-yl]methyl (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate
SMILES (Canonical) C1=CC(=C(C=C1C=CC(=O)OCC2C(C(C(C(O2)OC3=C([O+]=C4C=C(C=C(C4=C3)OC5C(C(C(C(O5)CO)O)O)O)O)C6=CC(=C(C(=C6)O)O)O)O)O)O)O)O
SMILES (Isomeric) C1=CC(=C(C=C1/C=C/C(=O)OC[C@@H]2[C@H]([C@H]([C@H]([C@@H](O2)OC3=C([O+]=C4C=C(C=C(C4=C3)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)O)C6=CC(=C(C(=C6)O)O)O)O)O)O)O)O
InChI InChI=1S/C36H36O20/c37-11-24-28(45)30(47)32(49)35(55-24)53-22-9-15(38)8-21-16(22)10-23(34(52-21)14-6-19(41)27(44)20(42)7-14)54-36-33(50)31(48)29(46)25(56-36)12-51-26(43)4-2-13-1-3-17(39)18(40)5-13/h1-10,24-25,28-33,35-37,45-50H,11-12H2,(H5-,38,39,40,41,42,43,44)/p+1/t24-,25-,28-,29-,30+,31-,32-,33-,35-,36-/m1/s1
InChI Key ZTJRGVZWJAJAER-WEPPENFBSA-O
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C36H37O20+
Molecular Weight 789.70 g/mol
Exact Mass 789.18781857 g/mol
Topological Polar Surface Area (TPSA) 327.00 Ų
XlogP 0.00
Atomic LogP (AlogP) -0.76
H-Bond Acceptor 19
H-Bond Donor 13
Rotatable Bonds 10

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of [(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-[7-hydroxy-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-(3,4,5-trihydroxyphenyl)chromenylium-3-yl]oxyoxan-2-yl]methyl (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption - 0.6960 69.60%
Caco-2 - 0.8917 89.17%
Blood Brain Barrier - 0.6500 65.00%
Human oral bioavailability - 0.9000 90.00%
Subcellular localzation Nucleus 0.4440 44.40%
OATP2B1 inhibitior - 0.7084 70.84%
OATP1B1 inhibitior + 0.8694 86.94%
OATP1B3 inhibitior + 0.9563 95.63%
MATE1 inhibitior - 0.8600 86.00%
OCT2 inhibitior - 0.8250 82.50%
BSEP inhibitior + 0.6988 69.88%
P-glycoprotein inhibitior + 0.6811 68.11%
P-glycoprotein substrate - 0.6634 66.34%
CYP3A4 substrate + 0.6512 65.12%
CYP2C9 substrate - 0.8045 80.45%
CYP2D6 substrate - 0.8622 86.22%
CYP3A4 inhibition - 0.9498 94.98%
CYP2C9 inhibition - 0.9191 91.91%
CYP2C19 inhibition - 0.8568 85.68%
CYP2D6 inhibition - 0.9037 90.37%
CYP1A2 inhibition - 0.8988 89.88%
CYP2C8 inhibition + 0.8628 86.28%
CYP inhibitory promiscuity - 0.7020 70.20%
UGT catelyzed + 0.6000 60.00%
Carcinogenicity (binary) - 0.9900 99.00%
Carcinogenicity (trinary) Non-required 0.6652 66.52%
Eye corrosion - 0.9912 99.12%
Eye irritation - 0.9011 90.11%
Skin irritation - 0.8114 81.14%
Skin corrosion - 0.9591 95.91%
Ames mutagenesis - 0.5337 53.37%
Human Ether-a-go-go-Related Gene inhibition + 0.7760 77.60%
Micronuclear + 0.6533 65.33%
Hepatotoxicity - 0.8375 83.75%
skin sensitisation - 0.8713 87.13%
Respiratory toxicity + 0.5556 55.56%
Reproductive toxicity + 0.7000 70.00%
Mitochondrial toxicity + 0.5500 55.00%
Nephrotoxicity - 0.9066 90.66%
Acute Oral Toxicity (c) III 0.4213 42.13%
Estrogen receptor binding + 0.7351 73.51%
Androgen receptor binding + 0.6550 65.50%
Thyroid receptor binding + 0.5299 52.99%
Glucocorticoid receptor binding + 0.5880 58.80%
Aromatase binding + 0.5681 56.81%
PPAR gamma + 0.6686 66.86%
Honey bee toxicity - 0.7299 72.99%
Biodegradation - 0.7750 77.50%
Crustacea aquatic toxicity - 0.5900 59.00%
Fish aquatic toxicity + 0.9058 90.58%

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 99.85% 91.11%
CHEMBL1951 P21397 Monoamine oxidase A 99.51% 91.49%
CHEMBL1806 P11388 DNA topoisomerase II alpha 97.26% 89.00%
CHEMBL3194 P02766 Transthyretin 96.84% 90.71%
CHEMBL1293249 Q13887 Kruppel-like factor 5 95.59% 86.33%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 94.94% 96.00%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 92.57% 96.09%
CHEMBL3060 Q9Y345 Glycine transporter 2 92.52% 99.17%
CHEMBL1860 P10827 Thyroid hormone receptor alpha 91.91% 99.15%
CHEMBL3475 P05121 Plasminogen activator inhibitor-1 89.72% 83.00%
CHEMBL3137262 O60341 LSD1/CoREST complex 88.85% 97.09%
CHEMBL3401 O75469 Pregnane X receptor 88.11% 94.73%
CHEMBL225 P28335 Serotonin 2c (5-HT2c) receptor 87.91% 89.62%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 87.31% 95.56%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 81.47% 92.62%
CHEMBL2085 P14174 Macrophage migration inhibitory factor 80.98% 80.78%
CHEMBL2288 Q13526 Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 80.69% 91.71%

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.
Salvia splendens

Cross-Links

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PubChem 154496255
LOTUS LTS0130415
wikiData Q105382978