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[6-[2-[2-(3,4-Dihydroxyphenyl)-5,7-dihydroxy-4-oxochromen-3-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 d4ca0b6b-fd96-4854-81a3-2462fa7668d6
Taxonomy Phenylpropanoids and polyketides > Flavonoids > Flavonoid glycosides > Flavonoid O-glycosides > Flavonoid-3-O-glycosides
IUPAC Name [6-[2-[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxochromen-3-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=C(OC3=CC(=CC(=C3C2=O)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=C(OC3=CC(=CC(=C3C2=O)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/C36H36O19/c1-13-26(44)30(48)34(55-35-31(49)29(47)27(45)23(53-35)12-50-24(43)7-3-14-2-5-17(38)19(40)8-14)36(51-13)54-33-28(46)25-21(42)10-16(37)11-22(25)52-32(33)15-4-6-18(39)20(41)9-15/h2-11,13,23,26-27,29-31,34-42,44-45,47-49H,12H2,1H3
InChI Key YFERBGPVRSLDSL-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C36H36O19
Molecular Weight 772.70 g/mol
Exact Mass 772.18507891 g/mol
Topological Polar Surface Area (TPSA) 312.00 Ų
XlogP 0.70
Atomic LogP (AlogP) -0.01
H-Bond Acceptor 19
H-Bond Donor 11
Rotatable Bonds 9

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of [6-[2-[2-(3,4-Dihydroxyphenyl)-5,7-dihydroxy-4-oxochromen-3-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 - 0.8895 88.95%
Blood Brain Barrier - 0.7750 77.50%
Human oral bioavailability - 0.8571 85.71%
Subcellular localzation Mitochondria 0.6748 67.48%
OATP2B1 inhibitior - 0.5704 57.04%
OATP1B1 inhibitior + 0.8822 88.22%
OATP1B3 inhibitior + 0.9717 97.17%
MATE1 inhibitior - 0.9000 90.00%
OCT2 inhibitior - 0.7500 75.00%
BSEP inhibitior - 0.4649 46.49%
P-glycoprotein inhibitior + 0.6039 60.39%
P-glycoprotein substrate + 0.5795 57.95%
CYP3A4 substrate + 0.6980 69.80%
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 + 0.8891 88.91%
CYP inhibitory promiscuity - 0.7166 71.66%
UGT catelyzed + 0.8000 80.00%
Carcinogenicity (binary) - 1.0000 100.00%
Carcinogenicity (trinary) Non-required 0.6462 64.62%
Eye corrosion - 0.9922 99.22%
Eye irritation - 0.9038 90.38%
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 - 0.3707 37.07%
Micronuclear + 0.7192 71.92%
Hepatotoxicity - 0.5125 51.25%
skin sensitisation - 0.8976 89.76%
Respiratory toxicity + 0.5778 57.78%
Reproductive toxicity + 0.7889 78.89%
Mitochondrial toxicity + 0.6125 61.25%
Nephrotoxicity - 0.9789 97.89%
Acute Oral Toxicity (c) III 0.5286 52.86%
Estrogen receptor binding + 0.7715 77.15%
Androgen receptor binding + 0.7133 71.33%
Thyroid receptor binding + 0.5443 54.43%
Glucocorticoid receptor binding + 0.5961 59.61%
Aromatase binding + 0.6086 60.86%
PPAR gamma + 0.7422 74.22%
Honey bee toxicity - 0.7018 70.18%
Biodegradation - 0.8500 85.00%
Crustacea aquatic toxicity + 0.5200 52.00%
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 99.93% 91.49%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 99.77% 91.11%
CHEMBL1806 P11388 DNA topoisomerase II alpha 99.24% 89.00%
CHEMBL1293249 Q13887 Kruppel-like factor 5 98.84% 86.33%
CHEMBL2581 P07339 Cathepsin D 95.48% 98.95%
CHEMBL3194 P02766 Transthyretin 94.43% 90.71%
CHEMBL3401 O75469 Pregnane X receptor 92.98% 94.73%
CHEMBL2345 P51812 Ribosomal protein S6 kinase alpha 3 92.70% 95.64%
CHEMBL3060 Q9Y345 Glycine transporter 2 92.68% 99.17%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 92.58% 96.00%
CHEMBL2085 P14174 Macrophage migration inhibitory factor 91.64% 80.78%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 89.07% 95.56%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 89.05% 96.09%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 84.93% 90.71%
CHEMBL1860 P10827 Thyroid hormone receptor alpha 83.95% 99.15%
CHEMBL4208 P20618 Proteasome component C5 83.86% 90.00%
CHEMBL3714130 P46095 G-protein coupled receptor 6 83.49% 97.36%
CHEMBL5339 Q5NUL3 G-protein coupled receptor 120 81.57% 95.78%
CHEMBL3137262 O60341 LSD1/CoREST complex 81.35% 97.09%
CHEMBL3091268 Q92753 Nuclear receptor ROR-beta 80.70% 95.50%
CHEMBL4481 P35228 Nitric oxide synthase, inducible 80.37% 94.80%

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.
Sedum sarmentosum

Cross-Links

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PubChem 72779446
LOTUS LTS0078682
wikiData Q105347552