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[2-[5,8-Dihydroxy-2-(4-hydroxyphenyl)-7-methoxy-4-oxochromen-3-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-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 dfdd4c74-a0b2-4a82-993a-e0eb0f7207ab
Taxonomy Phenylpropanoids and polyketides > Flavonoids > Flavonoid glycosides > Flavonoid O-glycosides > Flavonoid-3-O-glycosides
IUPAC Name [2-[5,8-dihydroxy-2-(4-hydroxyphenyl)-7-methoxy-4-oxochromen-3-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl] 3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate
SMILES (Canonical) COC1=C(C=CC(=C1)C=CC(=O)OC2C(C(C(OC2OC3=C(OC4=C(C3=O)C(=CC(=C4O)OC)O)C5=CC=C(C=C5)O)CO)O)O)O
SMILES (Isomeric) COC1=C(C=CC(=C1)C=CC(=O)OC2C(C(C(OC2OC3=C(OC4=C(C3=O)C(=CC(=C4O)OC)O)C5=CC=C(C=C5)O)CO)O)O)O
InChI InChI=1S/C32H30O15/c1-42-19-11-14(3-9-17(19)35)4-10-22(37)45-31-27(41)24(38)21(13-33)44-32(31)47-30-26(40)23-18(36)12-20(43-2)25(39)29(23)46-28(30)15-5-7-16(34)8-6-15/h3-12,21,24,27,31-36,38-39,41H,13H2,1-2H3
InChI Key ZRJRMZVLTQXGBI-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C32H30O15
Molecular Weight 654.60 g/mol
Exact Mass 654.15847025 g/mol
Topological Polar Surface Area (TPSA) 231.00 Ų
XlogP 3.00
Atomic LogP (AlogP) 1.74
H-Bond Acceptor 15
H-Bond Donor 7
Rotatable Bonds 9

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of [2-[5,8-Dihydroxy-2-(4-hydroxyphenyl)-7-methoxy-4-oxochromen-3-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-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 - 0.4757 47.57%
Caco-2 - 0.8940 89.40%
Blood Brain Barrier - 0.8500 85.00%
Human oral bioavailability - 0.7714 77.14%
Subcellular localzation Mitochondria 0.5346 53.46%
OATP2B1 inhibitior - 0.5676 56.76%
OATP1B1 inhibitior + 0.8499 84.99%
OATP1B3 inhibitior + 0.9803 98.03%
MATE1 inhibitior - 0.9200 92.00%
OCT2 inhibitior - 0.8500 85.00%
BSEP inhibitior + 0.8007 80.07%
P-glycoprotein inhibitior + 0.7420 74.20%
P-glycoprotein substrate + 0.5381 53.81%
CYP3A4 substrate + 0.6759 67.59%
CYP2C9 substrate - 0.8144 81.44%
CYP2D6 substrate - 0.8660 86.60%
CYP3A4 inhibition - 0.8437 84.37%
CYP2C9 inhibition - 0.8758 87.58%
CYP2C19 inhibition - 0.9143 91.43%
CYP2D6 inhibition - 0.9391 93.91%
CYP1A2 inhibition - 0.9300 93.00%
CYP2C8 inhibition + 0.8575 85.75%
CYP inhibitory promiscuity - 0.7536 75.36%
UGT catelyzed + 0.7000 70.00%
Carcinogenicity (binary) - 1.0000 100.00%
Carcinogenicity (trinary) Non-required 0.6949 69.49%
Eye corrosion - 0.9900 99.00%
Eye irritation - 0.9060 90.60%
Skin irritation - 0.8322 83.22%
Skin corrosion - 0.9514 95.14%
Ames mutagenesis - 0.5365 53.65%
Human Ether-a-go-go-Related Gene inhibition + 0.8546 85.46%
Micronuclear + 0.6733 67.33%
Hepatotoxicity - 0.6875 68.75%
skin sensitisation - 0.9081 90.81%
Respiratory toxicity + 0.6222 62.22%
Reproductive toxicity + 0.8222 82.22%
Mitochondrial toxicity + 0.6000 60.00%
Nephrotoxicity - 0.9587 95.87%
Acute Oral Toxicity (c) III 0.5868 58.68%
Estrogen receptor binding + 0.8107 81.07%
Androgen receptor binding + 0.7385 73.85%
Thyroid receptor binding + 0.5674 56.74%
Glucocorticoid receptor binding + 0.7443 74.43%
Aromatase binding - 0.5071 50.71%
PPAR gamma + 0.6947 69.47%
Honey bee toxicity - 0.7183 71.83%
Biodegradation - 0.8750 87.50%
Crustacea aquatic toxicity - 0.5800 58.00%
Fish aquatic toxicity + 0.9137 91.37%

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 99.88% 91.11%
CHEMBL1806 P11388 DNA topoisomerase II alpha 98.26% 89.00%
CHEMBL1293249 Q13887 Kruppel-like factor 5 97.02% 86.33%
CHEMBL3194 P02766 Transthyretin 95.56% 90.71%
CHEMBL3060 Q9Y345 Glycine transporter 2 94.58% 99.17%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 93.90% 96.00%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 93.75% 96.09%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 93.59% 94.45%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 93.49% 95.56%
CHEMBL2345 P51812 Ribosomal protein S6 kinase alpha 3 93.12% 95.64%
CHEMBL2581 P07339 Cathepsin D 90.62% 98.95%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 90.09% 94.00%
CHEMBL1860 P10827 Thyroid hormone receptor alpha 89.74% 99.15%
CHEMBL3091268 Q92753 Nuclear receptor ROR-beta 88.86% 95.50%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 88.04% 85.14%
CHEMBL3880 P07900 Heat shock protein HSP 90-alpha 86.73% 96.21%
CHEMBL3401 O75469 Pregnane X receptor 85.78% 94.73%
CHEMBL2288 Q13526 Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 83.80% 91.71%
CHEMBL3922 P50579 Methionine aminopeptidase 2 82.96% 97.28%
CHEMBL4016 P42262 Glutamate receptor ionotropic, AMPA 2 82.45% 86.92%
CHEMBL3137262 O60341 LSD1/CoREST complex 82.19% 97.09%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 81.60% 95.89%
CHEMBL4208 P20618 Proteasome component C5 80.48% 90.00%
CHEMBL5339 Q5NUL3 G-protein coupled receptor 120 80.38% 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.
Ranunculus sardous

Cross-Links

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PubChem 74978536
LOTUS LTS0110851
wikiData Q105382035