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[6-[2-[3,5-Dihydroxy-2-(4-hydroxyphenyl)-4-oxochromen-7-yl]oxy-4,5-dihydroxy-6-methyloxan-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl 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 4db8b747-ba51-41d9-b204-d1014352685a
Taxonomy Phenylpropanoids and polyketides > Flavonoids > Flavonoid glycosides > Flavonoid O-glycosides > Flavonoid-7-O-glycosides
IUPAC Name [6-[2-[3,5-dihydroxy-2-(4-hydroxyphenyl)-4-oxochromen-7-yl]oxy-4,5-dihydroxy-6-methyloxan-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl 3-(3,4-dihydroxyphenyl)prop-2-enoate
SMILES (Canonical) CC1C(C(C(C(O1)OC2=CC(=C3C(=C2)OC(=C(C3=O)O)C4=CC=C(C=C4)O)O)OC5C(C(C(C(O5)COC(=O)C=CC6=CC(=C(C=C6)O)O)O)O)O)O)O
SMILES (Isomeric) CC1C(C(C(C(O1)OC2=CC(=C3C(=C2)OC(=C(C3=O)O)C4=CC=C(C=C4)O)O)OC5C(C(C(C(O5)COC(=O)C=CC6=CC(=C(C=C6)O)O)O)O)O)O)O
InChI InChI=1S/C36H36O18/c1-14-26(42)30(46)34(54-35-32(48)29(45)27(43)23(53-35)13-49-24(41)9-3-15-2-8-19(38)20(39)10-15)36(50-14)51-18-11-21(40)25-22(12-18)52-33(31(47)28(25)44)16-4-6-17(37)7-5-16/h2-12,14,23,26-27,29-30,32,34-40,42-43,45-48H,13H2,1H3
InChI Key JBSWLJUKDNZWDG-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C36H36O18
Molecular Weight 756.70 g/mol
Exact Mass 756.19016430 g/mol
Topological Polar Surface Area (TPSA) 292.00 Ų
XlogP 1.00
Atomic LogP (AlogP) 0.28
H-Bond Acceptor 18
H-Bond Donor 10
Rotatable Bonds 9

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of [6-[2-[3,5-Dihydroxy-2-(4-hydroxyphenyl)-4-oxochromen-7-yl]oxy-4,5-dihydroxy-6-methyloxan-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl 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 + 0.5706 57.06%
Caco-2 - 0.8925 89.25%
Blood Brain Barrier - 0.7750 77.50%
Human oral bioavailability - 0.8429 84.29%
Subcellular localzation Mitochondria 0.6748 67.48%
OATP2B1 inhibitior - 0.5721 57.21%
OATP1B1 inhibitior + 0.8770 87.70%
OATP1B3 inhibitior + 0.9717 97.17%
MATE1 inhibitior - 0.9000 90.00%
OCT2 inhibitior - 0.7500 75.00%
BSEP inhibitior + 0.7925 79.25%
P-glycoprotein inhibitior + 0.5751 57.51%
P-glycoprotein substrate + 0.6328 63.28%
CYP3A4 substrate + 0.7025 70.25%
CYP2C9 substrate - 0.8193 81.93%
CYP2D6 substrate - 0.8751 87.51%
CYP3A4 inhibition - 0.9233 92.33%
CYP2C9 inhibition - 0.8185 81.85%
CYP2C19 inhibition - 0.8650 86.50%
CYP2D6 inhibition - 0.9499 94.99%
CYP1A2 inhibition - 0.9036 90.36%
CYP2C8 inhibition + 0.8788 87.88%
CYP inhibitory promiscuity - 0.7166 71.66%
UGT catelyzed + 0.6000 60.00%
Carcinogenicity (binary) - 1.0000 100.00%
Carcinogenicity (trinary) Non-required 0.6462 64.62%
Eye corrosion - 0.9922 99.22%
Eye irritation - 0.9067 90.67%
Skin irritation - 0.8178 81.78%
Skin corrosion - 0.9464 94.64%
Ames mutagenesis + 0.5463 54.63%
Human Ether-a-go-go-Related Gene inhibition + 0.6869 68.69%
Micronuclear + 0.7192 71.92%
Hepatotoxicity - 0.6625 66.25%
skin sensitisation - 0.8976 89.76%
Respiratory toxicity + 0.5222 52.22%
Reproductive toxicity + 0.7889 78.89%
Mitochondrial toxicity + 0.6125 61.25%
Nephrotoxicity - 0.9869 98.69%
Acute Oral Toxicity (c) III 0.5286 52.86%
Estrogen receptor binding + 0.7905 79.05%
Androgen receptor binding + 0.6802 68.02%
Thyroid receptor binding + 0.5640 56.40%
Glucocorticoid receptor binding + 0.6144 61.44%
Aromatase binding + 0.6284 62.84%
PPAR gamma + 0.7283 72.83%
Honey bee toxicity - 0.6811 68.11%
Biodegradation - 0.8000 80.00%
Crustacea aquatic toxicity + 0.5100 51.00%
Fish aquatic toxicity + 0.9691 96.91%

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
CHEMBL1951 P21397 Monoamine oxidase A 99.99% 91.49%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 99.88% 91.11%
CHEMBL1806 P11388 DNA topoisomerase II alpha 99.13% 89.00%
CHEMBL1293249 Q13887 Kruppel-like factor 5 98.72% 86.33%
CHEMBL2345 P51812 Ribosomal protein S6 kinase alpha 3 96.54% 95.64%
CHEMBL2581 P07339 Cathepsin D 95.21% 98.95%
CHEMBL3194 P02766 Transthyretin 95.01% 90.71%
CHEMBL3401 O75469 Pregnane X receptor 93.72% 94.73%
CHEMBL3714130 P46095 G-protein coupled receptor 6 91.59% 97.36%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 91.39% 96.00%
CHEMBL3060 Q9Y345 Glycine transporter 2 90.27% 99.17%
CHEMBL1860 P10827 Thyroid hormone receptor alpha 89.19% 99.15%
CHEMBL2288 Q13526 Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 87.78% 91.71%
CHEMBL3137262 O60341 LSD1/CoREST complex 87.77% 97.09%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 87.69% 96.09%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 87.65% 95.56%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 87.20% 90.71%
CHEMBL5339 Q5NUL3 G-protein coupled receptor 120 86.88% 95.78%
CHEMBL2085 P14174 Macrophage migration inhibitory factor 86.11% 80.78%
CHEMBL5608 Q16288 NT-3 growth factor receptor 84.63% 95.89%
CHEMBL4481 P35228 Nitric oxide synthase, inducible 84.25% 94.80%
CHEMBL4016 P42262 Glutamate receptor ionotropic, AMPA 2 82.64% 86.92%
CHEMBL4208 P20618 Proteasome component C5 81.69% 90.00%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 80.91% 94.00%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 80.88% 94.45%
CHEMBL2107 P61073 C-X-C chemokine receptor type 4 80.43% 93.10%
CHEMBL2111367 P27986 PI3-kinase p110-alpha/p85-alpha 80.25% 94.33%
CHEMBL3091268 Q92753 Nuclear receptor ROR-beta 80.04% 95.50%

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.
There are no matching plants.

Cross-Links

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PubChem 162968060
LOTUS LTS0183325
wikiData Q105124568