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[(2S,3R,4R,5S,6R)-4,5-dihydroxy-2-methyl-6-[[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[7-hydroxy-5-[(2S,3R,4S,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-(3,4,5-trihydroxyphenyl)chromenylium-3-yl]oxyoxan-2-yl]methoxy]oxan-3-yl] 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 9b3532e7-e606-4ef9-b48f-648e167b86a3
Taxonomy Phenylpropanoids and polyketides > Flavonoids > Flavonoid glycosides > Anthocyanins > Anthocyanidin-5-O-glycosides
IUPAC Name [(2S,3R,4R,5S,6R)-4,5-dihydroxy-2-methyl-6-[[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[7-hydroxy-5-[(2S,3R,4S,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-(3,4,5-trihydroxyphenyl)chromenylium-3-yl]oxyoxan-2-yl]methoxy]oxan-3-yl] 3-(3,4-dihydroxyphenyl)prop-2-enoate
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C42H46O24/c1-14-38(66-28(49)5-3-15-2-4-19(45)20(46)6-15)34(55)37(58)40(60-14)59-13-27-31(52)33(54)36(57)42(65-27)63-25-11-18-23(61-39(25)16-7-21(47)29(50)22(48)8-16)9-17(44)10-24(18)62-41-35(56)32(53)30(51)26(12-43)64-41/h2-11,14,26-27,30-38,40-43,51-58H,12-13H2,1H3,(H5-,44,45,46,47,48,49,50)/p+1/t14-,26-,27+,30+,31+,32-,33-,34+,35+,36+,37-,38-,40+,41+,42+/m0/s1
InChI Key IKDOTTITLSOPAR-IGISAHJKSA-O
Popularity 2 references in papers

Physical and Chemical Properties

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Molecular Formula C42H47O24+
Molecular Weight 935.80 g/mol
Exact Mass 935.24572736 g/mol
Topological Polar Surface Area (TPSA) 386.00 Ų
XlogP 0.00
Atomic LogP (AlogP) -1.91
H-Bond Acceptor 23
H-Bond Donor 15
Rotatable Bonds 12

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of [(2S,3R,4R,5S,6R)-4,5-dihydroxy-2-methyl-6-[[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[7-hydroxy-5-[(2S,3R,4S,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-(3,4,5-trihydroxyphenyl)chromenylium-3-yl]oxyoxan-2-yl]methoxy]oxan-3-yl] 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 - 0.6689 66.89%
Caco-2 - 0.8738 87.38%
Blood Brain Barrier - 0.7250 72.50%
Human oral bioavailability - 0.8429 84.29%
Subcellular localzation Mitochondria 0.5169 51.69%
OATP2B1 inhibitior - 0.8568 85.68%
OATP1B1 inhibitior + 0.8467 84.67%
OATP1B3 inhibitior + 0.9681 96.81%
MATE1 inhibitior - 0.8800 88.00%
OCT2 inhibitior - 0.8250 82.50%
BSEP inhibitior + 0.8135 81.35%
P-glycoprotein inhibitior + 0.7098 70.98%
P-glycoprotein substrate + 0.5705 57.05%
CYP3A4 substrate + 0.6857 68.57%
CYP2C9 substrate - 0.8047 80.47%
CYP2D6 substrate - 0.8672 86.72%
CYP3A4 inhibition - 0.9632 96.32%
CYP2C9 inhibition - 0.9057 90.57%
CYP2C19 inhibition - 0.8656 86.56%
CYP2D6 inhibition - 0.9268 92.68%
CYP1A2 inhibition - 0.8757 87.57%
CYP2C8 inhibition + 0.8523 85.23%
CYP inhibitory promiscuity - 0.6403 64.03%
UGT catelyzed + 0.9000 90.00%
Carcinogenicity (binary) - 0.9900 99.00%
Carcinogenicity (trinary) Non-required 0.6475 64.75%
Eye corrosion - 0.9912 99.12%
Eye irritation - 0.9020 90.20%
Skin irritation - 0.8205 82.05%
Skin corrosion - 0.9531 95.31%
Ames mutagenesis - 0.5437 54.37%
Human Ether-a-go-go-Related Gene inhibition + 0.7507 75.07%
Micronuclear + 0.6433 64.33%
Hepatotoxicity - 0.7625 76.25%
skin sensitisation - 0.8885 88.85%
Respiratory toxicity + 0.5778 57.78%
Reproductive toxicity + 0.7111 71.11%
Mitochondrial toxicity + 0.5125 51.25%
Nephrotoxicity - 0.9421 94.21%
Acute Oral Toxicity (c) III 0.5634 56.34%
Estrogen receptor binding + 0.7773 77.73%
Androgen receptor binding + 0.5918 59.18%
Thyroid receptor binding + 0.5596 55.96%
Glucocorticoid receptor binding + 0.6321 63.21%
Aromatase binding + 0.6225 62.25%
PPAR gamma + 0.7394 73.94%
Honey bee toxicity - 0.7061 70.61%
Biodegradation - 0.8250 82.50%
Crustacea aquatic toxicity - 0.5700 57.00%
Fish aquatic toxicity + 0.9086 90.86%

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 99.89% 91.11%
CHEMBL1951 P21397 Monoamine oxidase A 99.36% 91.49%
CHEMBL1806 P11388 DNA topoisomerase II alpha 98.01% 89.00%
CHEMBL1293249 Q13887 Kruppel-like factor 5 97.54% 86.33%
CHEMBL3194 P02766 Transthyretin 95.75% 90.71%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 95.74% 96.00%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 95.48% 96.09%
CHEMBL3714130 P46095 G-protein coupled receptor 6 92.97% 97.36%
CHEMBL3060 Q9Y345 Glycine transporter 2 92.27% 99.17%
CHEMBL1860 P10827 Thyroid hormone receptor alpha 92.10% 99.15%
CHEMBL3401 O75469 Pregnane X receptor 91.19% 94.73%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 91.10% 95.56%
CHEMBL2581 P07339 Cathepsin D 89.61% 98.95%
CHEMBL3475 P05121 Plasminogen activator inhibitor-1 88.45% 83.00%
CHEMBL3137262 O60341 LSD1/CoREST complex 87.06% 97.09%
CHEMBL2085 P14174 Macrophage migration inhibitory factor 84.85% 80.78%
CHEMBL4208 P20618 Proteasome component C5 83.56% 90.00%
CHEMBL2288 Q13526 Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 83.06% 91.71%
CHEMBL225 P28335 Serotonin 2c (5-HT2c) receptor 82.92% 89.62%
CHEMBL3091268 Q92753 Nuclear receptor ROR-beta 82.91% 95.50%
CHEMBL1163125 O60885 Bromodomain-containing protein 4 82.70% 97.31%
CHEMBL241 Q14432 Phosphodiesterase 3A 81.98% 92.94%

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.
Petunia occidentalis

Cross-Links

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PubChem 163188837
LOTUS LTS0185482
wikiData Q105114314