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[2-[[6-[2-(3,4-Dihydroxyphenyl)-5,7-dihydroxy-4-oxochromen-3-yl]oxy-3,4-dihydroxy-5-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]methoxy]-4,5-dihydroxy-6-methyloxan-3-yl] 3-(4-hydroxy-3-methoxyphenyl)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 09eecc98-d489-42fc-af34-de2f90866ba6
Taxonomy Phenylpropanoids and polyketides > Flavonoids > Flavonoid glycosides > Flavonoid O-glycosides > Flavonoid-3-O-glycosides
IUPAC Name [2-[[6-[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxochromen-3-yl]oxy-3,4-dihydroxy-5-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]methoxy]-4,5-dihydroxy-6-methyloxan-3-yl] 3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate
SMILES (Canonical) CC1C(C(C(C(O1)OC2C(C(C(OC2OC3=C(OC4=CC(=CC(=C4C3=O)O)O)C5=CC(=C(C=C5)O)O)COC6C(C(C(C(O6)C)O)O)OC(=O)C=CC7=CC(=C(C=C7)O)OC)O)O)O)O)O
SMILES (Isomeric) CC1C(C(C(C(O1)OC2C(C(C(OC2OC3=C(OC4=CC(=CC(=C4C3=O)O)O)C5=CC(=C(C=C5)O)O)COC6C(C(C(C(O6)C)O)O)OC(=O)C=CC7=CC(=C(C=C7)O)OC)O)O)O)O)O
InChI InChI=1S/C43H48O23/c1-15-29(50)33(54)36(57)41(60-15)66-40-35(56)31(52)26(14-59-42-39(34(55)30(51)16(2)61-42)64-27(49)9-5-17-4-7-21(46)24(10-17)58-3)63-43(40)65-38-32(53)28-23(48)12-19(44)13-25(28)62-37(38)18-6-8-20(45)22(47)11-18/h4-13,15-16,26,29-31,33-36,39-48,50-52,54-57H,14H2,1-3H3
InChI Key XQSMSRSJNXQHLT-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C43H48O23
Molecular Weight 932.80 g/mol
Exact Mass 932.25863777 g/mol
Topological Polar Surface Area (TPSA) 360.00 Ų
XlogP -0.10
Atomic LogP (AlogP) -0.86
H-Bond Acceptor 23
H-Bond Donor 12
Rotatable Bonds 12

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of [2-[[6-[2-(3,4-Dihydroxyphenyl)-5,7-dihydroxy-4-oxochromen-3-yl]oxy-3,4-dihydroxy-5-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]methoxy]-4,5-dihydroxy-6-methyloxan-3-yl] 3-(4-hydroxy-3-methoxyphenyl)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 + 0.5530 55.30%
Caco-2 - 0.8803 88.03%
Blood Brain Barrier - 0.8000 80.00%
Human oral bioavailability - 0.7857 78.57%
Subcellular localzation Mitochondria 0.5729 57.29%
OATP2B1 inhibitior - 0.7115 71.15%
OATP1B1 inhibitior + 0.8717 87.17%
OATP1B3 inhibitior + 0.9478 94.78%
MATE1 inhibitior - 0.9000 90.00%
OCT2 inhibitior - 0.8250 82.50%
BSEP inhibitior + 0.7321 73.21%
P-glycoprotein inhibitior + 0.6854 68.54%
P-glycoprotein substrate + 0.7065 70.65%
CYP3A4 substrate + 0.7080 70.80%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8699 86.99%
CYP3A4 inhibition - 0.9007 90.07%
CYP2C9 inhibition - 0.8872 88.72%
CYP2C19 inhibition - 0.9236 92.36%
CYP2D6 inhibition - 0.9301 93.01%
CYP1A2 inhibition - 0.9344 93.44%
CYP2C8 inhibition + 0.9054 90.54%
CYP inhibitory promiscuity - 0.7459 74.59%
UGT catelyzed + 0.7000 70.00%
Carcinogenicity (binary) - 1.0000 100.00%
Carcinogenicity (trinary) Non-required 0.6348 63.48%
Eye corrosion - 0.9901 99.01%
Eye irritation - 0.9047 90.47%
Skin irritation - 0.8375 83.75%
Skin corrosion - 0.9543 95.43%
Ames mutagenesis - 0.6365 63.65%
Human Ether-a-go-go-Related Gene inhibition + 0.6595 65.95%
Micronuclear + 0.7092 70.92%
Hepatotoxicity - 0.5250 52.50%
skin sensitisation - 0.9161 91.61%
Respiratory toxicity + 0.6111 61.11%
Reproductive toxicity + 0.8444 84.44%
Mitochondrial toxicity + 0.5375 53.75%
Nephrotoxicity - 0.9886 98.86%
Acute Oral Toxicity (c) III 0.5848 58.48%
Estrogen receptor binding + 0.7887 78.87%
Androgen receptor binding + 0.6191 61.91%
Thyroid receptor binding + 0.5365 53.65%
Glucocorticoid receptor binding + 0.6924 69.24%
Aromatase binding + 0.5971 59.71%
PPAR gamma + 0.7474 74.74%
Honey bee toxicity - 0.6686 66.86%
Biodegradation - 0.8250 82.50%
Crustacea aquatic toxicity + 0.5500 55.00%
Fish aquatic toxicity + 0.9530 95.30%

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 99.86% 91.11%
CHEMBL1806 P11388 DNA topoisomerase II alpha 99.24% 89.00%
CHEMBL1293249 Q13887 Kruppel-like factor 5 98.96% 86.33%
CHEMBL1951 P21397 Monoamine oxidase A 98.94% 91.49%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 95.89% 96.00%
CHEMBL3194 P02766 Transthyretin 95.48% 90.71%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 95.45% 96.09%
CHEMBL2085 P14174 Macrophage migration inhibitory factor 94.36% 80.78%
CHEMBL3060 Q9Y345 Glycine transporter 2 94.29% 99.17%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 93.26% 95.56%
CHEMBL2581 P07339 Cathepsin D 92.25% 98.95%
CHEMBL3401 O75469 Pregnane X receptor 91.04% 94.73%
CHEMBL2345 P51812 Ribosomal protein S6 kinase alpha 3 89.54% 95.64%
CHEMBL3714130 P46095 G-protein coupled receptor 6 88.78% 97.36%
CHEMBL3091268 Q92753 Nuclear receptor ROR-beta 87.48% 95.50%
CHEMBL4208 P20618 Proteasome component C5 86.75% 90.00%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 85.23% 94.45%
CHEMBL1860 P10827 Thyroid hormone receptor alpha 84.40% 99.15%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 83.01% 94.00%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 81.44% 85.14%
CHEMBL5339 Q5NUL3 G-protein coupled receptor 120 80.40% 95.78%

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.
Onobrychis viciifolia
Vicia amurensis

Cross-Links

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PubChem 73109610
LOTUS LTS0129742
wikiData Q105340013