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[6-[2-(3,4-Dihydroxyphenyl)-5,7-dihydroxy-4-oxochromen-3-yl]oxy-3,4-dihydroxy-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl 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 a584ef04-e524-413c-942a-7f1df9e30c18
Taxonomy Phenylpropanoids and polyketides > Flavonoids > Flavonoid glycosides > Flavonoid 3-O-p-coumaroyl glycosides
IUPAC Name [6-[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxochromen-3-yl]oxy-3,4-dihydroxy-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl 3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate
SMILES (Canonical) COC1=C(C=CC(=C1)C=CC(=O)OCC2C(C(C(C(O2)OC3=C(OC4=CC(=CC(=C4C3=O)O)O)C5=CC(=C(C=C5)O)O)OC6C(C(C(C(O6)CO)O)O)O)O)O)O
SMILES (Isomeric) COC1=C(C=CC(=C1)C=CC(=O)OCC2C(C(C(C(O2)OC3=C(OC4=CC(=CC(=C4C3=O)O)O)C5=CC(=C(C=C5)O)O)OC6C(C(C(C(O6)CO)O)O)O)O)O)O
InChI InChI=1S/C37H38O20/c1-51-21-8-14(2-5-18(21)41)3-7-25(44)52-13-24-28(46)31(49)35(57-36-32(50)30(48)27(45)23(12-38)54-36)37(55-24)56-34-29(47)26-20(43)10-16(39)11-22(26)53-33(34)15-4-6-17(40)19(42)9-15/h2-11,23-24,27-28,30-32,35-43,45-46,48-50H,12-13H2,1H3
InChI Key FNABKFVLLFACGU-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C37H38O20
Molecular Weight 802.70 g/mol
Exact Mass 802.19564360 g/mol
Topological Polar Surface Area (TPSA) 321.00 Ų
XlogP 0.50
Atomic LogP (AlogP) -0.74
H-Bond Acceptor 20
H-Bond Donor 11
Rotatable Bonds 11

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of [6-[2-(3,4-Dihydroxyphenyl)-5,7-dihydroxy-4-oxochromen-3-yl]oxy-3,4-dihydroxy-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl 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 - 0.5206 52.06%
Caco-2 - 0.8956 89.56%
Blood Brain Barrier - 0.7750 77.50%
Human oral bioavailability - 0.8143 81.43%
Subcellular localzation Mitochondria 0.5187 51.87%
OATP2B1 inhibitior - 0.5726 57.26%
OATP1B1 inhibitior + 0.8770 87.70%
OATP1B3 inhibitior + 0.9869 98.69%
MATE1 inhibitior - 0.8600 86.00%
OCT2 inhibitior - 0.8250 82.50%
BSEP inhibitior + 0.6573 65.73%
P-glycoprotein inhibitior + 0.6460 64.60%
P-glycoprotein substrate + 0.5729 57.29%
CYP3A4 substrate + 0.7073 70.73%
CYP2C9 substrate - 0.8152 81.52%
CYP2D6 substrate - 0.8647 86.47%
CYP3A4 inhibition - 0.9297 92.97%
CYP2C9 inhibition - 0.8537 85.37%
CYP2C19 inhibition - 0.8635 86.35%
CYP2D6 inhibition - 0.9435 94.35%
CYP1A2 inhibition - 0.9248 92.48%
CYP2C8 inhibition + 0.9015 90.15%
CYP inhibitory promiscuity - 0.7541 75.41%
UGT catelyzed + 0.7000 70.00%
Carcinogenicity (binary) - 0.9900 99.00%
Carcinogenicity (trinary) Non-required 0.6400 64.00%
Eye corrosion - 0.9899 98.99%
Eye irritation - 0.9096 90.96%
Skin irritation - 0.8356 83.56%
Skin corrosion - 0.9501 95.01%
Ames mutagenesis - 0.5428 54.28%
Human Ether-a-go-go-Related Gene inhibition + 0.7116 71.16%
Micronuclear + 0.6533 65.33%
Hepatotoxicity - 0.6091 60.91%
skin sensitisation - 0.8940 89.40%
Respiratory toxicity + 0.6000 60.00%
Reproductive toxicity + 0.8000 80.00%
Mitochondrial toxicity + 0.6375 63.75%
Nephrotoxicity - 0.9525 95.25%
Acute Oral Toxicity (c) III 0.5949 59.49%
Estrogen receptor binding + 0.7857 78.57%
Androgen receptor binding + 0.7014 70.14%
Thyroid receptor binding - 0.4886 48.86%
Glucocorticoid receptor binding + 0.6021 60.21%
Aromatase binding + 0.5483 54.83%
PPAR gamma + 0.7236 72.36%
Honey bee toxicity - 0.6766 67.66%
Biodegradation - 0.7250 72.50%
Crustacea aquatic toxicity + 0.5300 53.00%
Fish aquatic toxicity + 0.8772 87.72%

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 99.78% 91.11%
CHEMBL1806 P11388 DNA topoisomerase II alpha 98.95% 89.00%
CHEMBL1293249 Q13887 Kruppel-like factor 5 98.53% 86.33%
CHEMBL1951 P21397 Monoamine oxidase A 97.87% 91.49%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 96.73% 96.00%
CHEMBL3194 P02766 Transthyretin 95.88% 90.71%
CHEMBL3060 Q9Y345 Glycine transporter 2 95.22% 99.17%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 95.04% 96.09%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 92.29% 95.56%
CHEMBL2581 P07339 Cathepsin D 90.55% 98.95%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 89.32% 85.14%
CHEMBL2085 P14174 Macrophage migration inhibitory factor 88.77% 80.78%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 88.68% 94.45%
CHEMBL3401 O75469 Pregnane X receptor 88.12% 94.73%
CHEMBL2345 P51812 Ribosomal protein S6 kinase alpha 3 86.58% 95.64%
CHEMBL3091268 Q92753 Nuclear receptor ROR-beta 86.45% 95.50%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 84.10% 94.00%
CHEMBL3137262 O60341 LSD1/CoREST complex 83.86% 97.09%
CHEMBL2111367 P27986 PI3-kinase p110-alpha/p85-alpha 83.75% 94.33%
CHEMBL4208 P20618 Proteasome component C5 82.81% 90.00%
CHEMBL4016 P42262 Glutamate receptor ionotropic, AMPA 2 82.14% 86.92%
CHEMBL5339 Q5NUL3 G-protein coupled receptor 120 81.58% 95.78%
CHEMBL1860 P10827 Thyroid hormone receptor alpha 81.45% 99.15%

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.
Bassia muricata

Cross-Links

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PubChem 162935589
LOTUS LTS0158921
wikiData Q104998176