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(2R,3R,4R)-2-(3,4-dihydroxyphenyl)-4-[(2R,3R)-2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-3,4-dihydro-2H-chromen-8-yl]-6-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-3,4-dihydro-2H-chromene-3,5,7-triol

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 914044b1-0621-491e-bcd2-1fcd7124b545
Taxonomy Phenylpropanoids and polyketides > Flavonoids > Biflavonoids and polyflavonoids
IUPAC Name (2R,3R,4R)-2-(3,4-dihydroxyphenyl)-4-[(2R,3R)-2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-3,4-dihydro-2H-chromen-8-yl]-6-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-3,4-dihydro-2H-chromene-3,5,7-triol
SMILES (Canonical) C1C(C(OC2=C1C(=CC(=C2C3C(C(OC4=C3C(=C(C(=C4)O)C5C(C(C(C(O5)CO)O)O)O)O)C6=CC(=C(C=C6)O)O)O)O)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=C3C(=C(C(=C4)O)[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)O)C6=CC(=C(C=C6)O)O)O)O)O)C7=CC(=C(C=C7)O)O)O
InChI InChI=1S/C36H36O17/c37-10-23-28(46)31(49)32(50)36(52-23)25-20(44)9-22-26(29(25)47)27(30(48)34(51-22)12-2-4-15(39)18(42)6-12)24-19(43)8-16(40)13-7-21(45)33(53-35(13)24)11-1-3-14(38)17(41)5-11/h1-6,8-9,21,23,27-28,30-34,36-50H,7,10H2/t21-,23-,27+,28-,30-,31+,32-,33-,34-,36+/m1/s1
InChI Key VRCSTDIDMJHJBX-UYLIQQMISA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C36H36O17
Molecular Weight 740.70 g/mol
Exact Mass 740.19524968 g/mol
Topological Polar Surface Area (TPSA) 311.00 Ų
XlogP -0.10
Atomic LogP (AlogP) 0.51
H-Bond Acceptor 17
H-Bond Donor 14
Rotatable Bonds 5

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of (2R,3R,4R)-2-(3,4-dihydroxyphenyl)-4-[(2R,3R)-2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-3,4-dihydro-2H-chromen-8-yl]-6-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-3,4-dihydro-2H-chromene-3,5,7-triol

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.6354 63.54%
Caco-2 - 0.9080 90.80%
Blood Brain Barrier - 0.6250 62.50%
Human oral bioavailability - 0.7143 71.43%
Subcellular localzation Nucleus 0.4480 44.80%
OATP2B1 inhibitior - 0.8456 84.56%
OATP1B1 inhibitior + 0.8701 87.01%
OATP1B3 inhibitior + 0.9713 97.13%
MATE1 inhibitior - 0.9800 98.00%
OCT2 inhibitior - 0.8000 80.00%
BSEP inhibitior + 0.7618 76.18%
P-glycoprotein inhibitior + 0.6239 62.39%
P-glycoprotein substrate - 0.6676 66.76%
CYP3A4 substrate + 0.6238 62.38%
CYP2C9 substrate - 0.7962 79.62%
CYP2D6 substrate + 0.3459 34.59%
CYP3A4 inhibition - 0.9014 90.14%
CYP2C9 inhibition - 0.9446 94.46%
CYP2C19 inhibition - 0.9185 91.85%
CYP2D6 inhibition - 0.9166 91.66%
CYP1A2 inhibition - 0.9124 91.24%
CYP2C8 inhibition + 0.6358 63.58%
CYP inhibitory promiscuity - 0.8647 86.47%
UGT catelyzed - 0.5000 50.00%
Carcinogenicity (binary) - 0.9900 99.00%
Carcinogenicity (trinary) Non-required 0.6685 66.85%
Eye corrosion - 0.9943 99.43%
Eye irritation - 0.8904 89.04%
Skin irritation - 0.7763 77.63%
Skin corrosion - 0.9580 95.80%
Ames mutagenesis + 0.6164 61.64%
Human Ether-a-go-go-Related Gene inhibition + 0.9025 90.25%
Micronuclear + 0.6159 61.59%
Hepatotoxicity - 0.7927 79.27%
skin sensitisation - 0.8594 85.94%
Respiratory toxicity + 0.6333 63.33%
Reproductive toxicity + 0.7667 76.67%
Mitochondrial toxicity + 0.6000 60.00%
Nephrotoxicity - 0.8119 81.19%
Acute Oral Toxicity (c) III 0.4032 40.32%
Estrogen receptor binding + 0.7967 79.67%
Androgen receptor binding + 0.6878 68.78%
Thyroid receptor binding + 0.5682 56.82%
Glucocorticoid receptor binding - 0.6023 60.23%
Aromatase binding + 0.5239 52.39%
PPAR gamma + 0.7399 73.99%
Honey bee toxicity - 0.7721 77.21%
Biodegradation - 0.7250 72.50%
Crustacea aquatic toxicity - 0.5700 57.00%
Fish aquatic toxicity - 0.4731 47.31%

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 99.82% 91.11%
CHEMBL4040 P28482 MAP kinase ERK2 99.42% 83.82%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 96.78% 96.09%
CHEMBL3137262 O60341 LSD1/CoREST complex 95.06% 97.09%
CHEMBL1951 P21397 Monoamine oxidase A 91.15% 91.49%
CHEMBL3401 O75469 Pregnane X receptor 90.87% 94.73%
CHEMBL1806 P11388 DNA topoisomerase II alpha 90.00% 89.00%
CHEMBL3004 P33527 Multidrug resistance-associated protein 1 87.64% 96.37%
CHEMBL1860 P10827 Thyroid hormone receptor alpha 87.00% 99.15%
CHEMBL226 P30542 Adenosine A1 receptor 85.51% 95.93%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 84.72% 94.45%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 83.33% 95.56%
CHEMBL1293249 Q13887 Kruppel-like factor 5 80.36% 86.33%
CHEMBL2581 P07339 Cathepsin D 80.31% 98.95%
CHEMBL5608 Q16288 NT-3 growth factor receptor 80.06% 95.89%

Plants that contains it

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Below are displayed all the plants proven (via scientific papers) to contain this compound!
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There are no matching plants.

Cross-Links

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PubChem 21637580
LOTUS LTS0254947
wikiData Q105291671