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[6-[6-[2-(3,4-Dihydroxyphenyl)-5,7-dihydroxy-4-oxochromen-3-yl]oxy-4,5-dihydroxy-2-methyloxan-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl 3-(4-hydroxyphenyl)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 3941eddd-2eee-4454-b2b4-251f53dbe76e
Taxonomy Phenylpropanoids and polyketides > Flavonoids > Flavonoid glycosides > Flavonoid O-glycosides > Flavonoid-3-O-glycosides
IUPAC Name [6-[6-[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxochromen-3-yl]oxy-4,5-dihydroxy-2-methyloxan-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl 3-(4-hydroxyphenyl)prop-2-enoate
SMILES (Canonical) CC1C(C(C(C(O1)OC2=C(OC3=CC(=CC(=C3C2=O)O)O)C4=CC(=C(C=C4)O)O)O)O)OC5C(C(C(C(O5)COC(=O)C=CC6=CC=C(C=C6)O)O)O)O
SMILES (Isomeric) CC1C(C(C(C(O1)OC2=C(OC3=CC(=CC(=C3C2=O)O)O)C4=CC(=C(C=C4)O)O)O)O)OC5C(C(C(C(O5)COC(=O)C=CC6=CC=C(C=C6)O)O)O)O
InChI InChI=1S/C36H36O18/c1-14-32(53-36-30(47)28(45)26(43)23(52-36)13-49-24(42)9-4-15-2-6-17(37)7-3-15)29(46)31(48)35(50-14)54-34-27(44)25-21(41)11-18(38)12-22(25)51-33(34)16-5-8-19(39)20(40)10-16/h2-12,14,23,26,28-32,35-41,43,45-48H,13H2,1H3
InChI Key NWGLTBGNUBRYGJ-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-[6-[2-(3,4-Dihydroxyphenyl)-5,7-dihydroxy-4-oxochromen-3-yl]oxy-4,5-dihydroxy-2-methyloxan-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl 3-(4-hydroxyphenyl)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 - 0.8906 89.06%
Blood Brain Barrier - 0.7750 77.50%
Human oral bioavailability - 0.8571 85.71%
Subcellular localzation Mitochondria 0.6748 67.48%
OATP2B1 inhibitior - 0.5697 56.97%
OATP1B1 inhibitior + 0.8660 86.60%
OATP1B3 inhibitior + 0.9717 97.17%
MATE1 inhibitior - 0.9000 90.00%
OCT2 inhibitior - 0.7500 75.00%
BSEP inhibitior + 0.7493 74.93%
P-glycoprotein inhibitior + 0.6035 60.35%
P-glycoprotein substrate + 0.5918 59.18%
CYP3A4 substrate + 0.7013 70.13%
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 + 0.8973 89.73%
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 - 0.9090 90.90%
Skin irritation - 0.8178 81.78%
Skin corrosion - 0.9464 94.64%
Ames mutagenesis - 0.5437 54.37%
Human Ether-a-go-go-Related Gene inhibition - 0.3722 37.22%
Micronuclear + 0.7192 71.92%
Hepatotoxicity - 0.5750 57.50%
skin sensitisation - 0.8976 89.76%
Respiratory toxicity + 0.5889 58.89%
Reproductive toxicity + 0.7889 78.89%
Mitochondrial toxicity + 0.6125 61.25%
Nephrotoxicity - 0.9474 94.74%
Acute Oral Toxicity (c) III 0.5286 52.86%
Estrogen receptor binding + 0.7601 76.01%
Androgen receptor binding + 0.7563 75.63%
Thyroid receptor binding + 0.5580 55.80%
Glucocorticoid receptor binding + 0.6049 60.49%
Aromatase binding + 0.5940 59.40%
PPAR gamma + 0.7318 73.18%
Honey bee toxicity - 0.6934 69.34%
Biodegradation - 0.9000 90.00%
Crustacea aquatic toxicity + 0.5400 54.00%
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
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 99.69% 91.11%
CHEMBL1951 P21397 Monoamine oxidase A 99.34% 91.49%
CHEMBL1806 P11388 DNA topoisomerase II alpha 99.08% 89.00%
CHEMBL1293249 Q13887 Kruppel-like factor 5 98.71% 86.33%
CHEMBL2345 P51812 Ribosomal protein S6 kinase alpha 3 95.96% 95.64%
CHEMBL2581 P07339 Cathepsin D 95.84% 98.95%
CHEMBL3194 P02766 Transthyretin 94.93% 90.71%
CHEMBL3060 Q9Y345 Glycine transporter 2 92.68% 99.17%
CHEMBL3401 O75469 Pregnane X receptor 92.19% 94.73%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 91.02% 96.00%
CHEMBL2085 P14174 Macrophage migration inhibitory factor 90.66% 80.78%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 89.07% 95.56%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 88.72% 96.09%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 84.46% 90.71%
CHEMBL4208 P20618 Proteasome component C5 84.25% 90.00%
CHEMBL1860 P10827 Thyroid hormone receptor alpha 83.61% 99.15%
CHEMBL5339 Q5NUL3 G-protein coupled receptor 120 82.21% 95.78%
CHEMBL3137262 O60341 LSD1/CoREST complex 81.62% 97.09%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 81.58% 99.23%
CHEMBL3091268 Q92753 Nuclear receptor ROR-beta 81.12% 95.50%
CHEMBL1900 P15121 Aldose reductase 80.71% 92.38%

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.
Ginkgo biloba

Cross-Links

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PubChem 163073924
LOTUS LTS0008993
wikiData Q105186602