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[(2R,3R)-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-8-[(2R,3R,4R)-3,5,7-trihydroxy-2-(4-hydroxyphenyl)-3,4-dihydro-2H-chromen-4-yl]-3,4-dihydro-2H-chromen-3-yl] 3,4,5-trihydroxybenzoate

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 3c745325-16d0-4af0-9910-a1558f986d1e
Taxonomy Phenylpropanoids and polyketides > Flavonoids > Biflavonoids and polyflavonoids
IUPAC Name [(2R,3R)-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-8-[(2R,3R,4R)-3,5,7-trihydroxy-2-(4-hydroxyphenyl)-3,4-dihydro-2H-chromen-4-yl]-3,4-dihydro-2H-chromen-3-yl] 3,4,5-trihydroxybenzoate
SMILES (Canonical) C1C(C(OC2=C1C(=CC(=C2C3C(C(OC4=CC(=CC(=C34)O)O)C5=CC=C(C=C5)O)O)O)O)C6=CC(=C(C=C6)O)O)OC(=O)C7=CC(=C(C(=C7)O)O)O
SMILES (Isomeric) C1[C@H]([C@H](OC2=C1C(=CC(=C2[C@@H]3[C@H]([C@H](OC4=CC(=CC(=C34)O)O)C5=CC=C(C=C5)O)O)O)O)C6=CC(=C(C=C6)O)O)OC(=O)C7=CC(=C(C(=C7)O)O)O
InChI InChI=1S/C37H30O15/c38-17-4-1-14(2-5-17)35-33(48)31(29-23(43)10-18(39)11-27(29)50-35)30-24(44)13-21(41)19-12-28(51-37(49)16-8-25(45)32(47)26(46)9-16)34(52-36(19)30)15-3-6-20(40)22(42)7-15/h1-11,13,28,31,33-35,38-48H,12H2/t28-,31-,33-,34-,35-/m1/s1
InChI Key WMXKXGKNDYTBKR-BTWXELLASA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C37H30O15
Molecular Weight 714.60 g/mol
Exact Mass 714.15847025 g/mol
Topological Polar Surface Area (TPSA) 267.00 Ų
XlogP 3.90
Atomic LogP (AlogP) 4.27
H-Bond Acceptor 15
H-Bond Donor 11
Rotatable Bonds 5

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of [(2R,3R)-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-8-[(2R,3R,4R)-3,5,7-trihydroxy-2-(4-hydroxyphenyl)-3,4-dihydro-2H-chromen-4-yl]-3,4-dihydro-2H-chromen-3-yl] 3,4,5-trihydroxybenzoate

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.8063 80.63%
Caco-2 - 0.9140 91.40%
Blood Brain Barrier - 0.8250 82.50%
Human oral bioavailability - 0.7286 72.86%
Subcellular localzation Mitochondria 0.6485 64.85%
OATP2B1 inhibitior - 0.7029 70.29%
OATP1B1 inhibitior + 0.7637 76.37%
OATP1B3 inhibitior - 0.4057 40.57%
MATE1 inhibitior - 0.8000 80.00%
OCT2 inhibitior - 0.8750 87.50%
BSEP inhibitior + 0.9113 91.13%
P-glycoprotein inhibitior + 0.7353 73.53%
P-glycoprotein substrate - 0.6113 61.13%
CYP3A4 substrate + 0.6862 68.62%
CYP2C9 substrate - 0.7962 79.62%
CYP2D6 substrate - 0.7126 71.26%
CYP3A4 inhibition - 0.7658 76.58%
CYP2C9 inhibition - 0.8173 81.73%
CYP2C19 inhibition - 0.7636 76.36%
CYP2D6 inhibition - 0.9515 95.15%
CYP1A2 inhibition - 0.8594 85.94%
CYP2C8 inhibition + 0.8427 84.27%
CYP inhibitory promiscuity - 0.8411 84.11%
UGT catelyzed + 0.7000 70.00%
Carcinogenicity (binary) - 1.0000 100.00%
Carcinogenicity (trinary) Non-required 0.6439 64.39%
Eye corrosion - 0.9907 99.07%
Eye irritation - 0.8802 88.02%
Skin irritation - 0.6484 64.84%
Skin corrosion - 0.9586 95.86%
Ames mutagenesis + 0.6000 60.00%
Human Ether-a-go-go-Related Gene inhibition + 0.8751 87.51%
Micronuclear + 0.8659 86.59%
Hepatotoxicity - 0.5750 57.50%
skin sensitisation - 0.8408 84.08%
Respiratory toxicity + 0.6889 68.89%
Reproductive toxicity + 0.7889 78.89%
Mitochondrial toxicity + 0.6500 65.00%
Nephrotoxicity - 0.6871 68.71%
Acute Oral Toxicity (c) IV 0.3703 37.03%
Estrogen receptor binding + 0.7999 79.99%
Androgen receptor binding + 0.8066 80.66%
Thyroid receptor binding + 0.5870 58.70%
Glucocorticoid receptor binding + 0.5849 58.49%
Aromatase binding - 0.5870 58.70%
PPAR gamma + 0.6846 68.46%
Honey bee toxicity - 0.7293 72.93%
Biodegradation - 0.8000 80.00%
Crustacea aquatic toxicity + 0.6000 60.00%
Fish aquatic toxicity + 0.9003 90.03%

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 99.67% 91.11%
CHEMBL1951 P21397 Monoamine oxidase A 98.75% 91.49%
CHEMBL4040 P28482 MAP kinase ERK2 97.01% 83.82%
CHEMBL3194 P02766 Transthyretin 96.55% 90.71%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 93.42% 96.09%
CHEMBL3137262 O60341 LSD1/CoREST complex 92.69% 97.09%
CHEMBL335 P18031 Protein-tyrosine phosphatase 1B 92.30% 95.17%
CHEMBL2535 P11166 Glucose transporter 92.07% 98.75%
CHEMBL3475 P05121 Plasminogen activator inhibitor-1 91.30% 83.00%
CHEMBL1806 P11388 DNA topoisomerase II alpha 91.19% 89.00%
CHEMBL3060 Q9Y345 Glycine transporter 2 89.09% 99.17%
CHEMBL1293249 Q13887 Kruppel-like factor 5 88.77% 86.33%
CHEMBL3004 P33527 Multidrug resistance-associated protein 1 88.31% 96.37%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 87.96% 99.23%
CHEMBL4208 P20618 Proteasome component C5 86.57% 90.00%
CHEMBL5608 Q16288 NT-3 growth factor receptor 85.30% 95.89%
CHEMBL1860 P10827 Thyroid hormone receptor alpha 84.57% 99.15%
CHEMBL2581 P07339 Cathepsin D 83.85% 98.95%
CHEMBL5339 Q5NUL3 G-protein coupled receptor 120 83.82% 95.78%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 83.45% 95.56%
CHEMBL245 P20309 Muscarinic acetylcholine receptor M3 82.31% 97.53%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 80.90% 94.00%
CHEMBL236 P41143 Delta opioid receptor 80.27% 99.35%

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.
Rumex acetosa

Cross-Links

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PubChem 163187046
LOTUS LTS0258576
wikiData Q105308900