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(2R,3R,4S)-2-(3,4-dihydroxyphenyl)-4-[(2R,3R)-2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-3,4-dihydro-2H-chromen-6-yl]-8-[(2S,3R,4S)-6-[(2R,3R,4S)-2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-3,4-dihydro-2H-chromen-4-yl]-3,5,7-trihydroxy-2-(4-hydroxyphenyl)-3,4-dihydro-2H-chromen-4-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 937d9994-8b62-4e96-a8b7-24aebc342468
Taxonomy Phenylpropanoids and polyketides > Flavonoids > Biflavonoids and polyflavonoids
IUPAC Name (2R,3R,4S)-2-(3,4-dihydroxyphenyl)-4-[(2R,3R)-2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-3,4-dihydro-2H-chromen-6-yl]-8-[(2S,3R,4S)-6-[(2R,3R,4S)-2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-3,4-dihydro-2H-chromen-4-yl]-3,5,7-trihydroxy-2-(4-hydroxyphenyl)-3,4-dihydro-2H-chromen-4-yl]-3,4-dihydro-2H-chromene-3,5,7-triol
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C60H50O23/c61-24-6-1-20(2-7-24)57-55(79)50(47-41(82-57)19-37(73)44(52(47)76)48-42-33(69)14-25(62)15-40(42)81-58(53(48)77)22-4-9-28(64)31(67)12-22)46-35(71)17-34(70)45-49(54(78)59(83-60(45)46)23-5-10-29(65)32(68)13-23)43-36(72)18-39-26(51(43)75)16-38(74)56(80-39)21-3-8-27(63)30(66)11-21/h1-15,17-19,38,48-50,53-59,61-79H,16H2/t38-,48-,49+,50-,53-,54-,55-,56-,57+,58-,59-/m1/s1
InChI Key LXCJDJORVXDTBW-ABWHMHJGSA-N
Popularity 3 references in papers

Physical and Chemical Properties

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Molecular Formula C60H50O23
Molecular Weight 1139.00 g/mol
Exact Mass 1138.27428784 g/mol
Topological Polar Surface Area (TPSA) 421.00 Ų
XlogP 4.60
Atomic LogP (AlogP) 6.19
H-Bond Acceptor 23
H-Bond Donor 19
Rotatable Bonds 7

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of (2R,3R,4S)-2-(3,4-dihydroxyphenyl)-4-[(2R,3R)-2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-3,4-dihydro-2H-chromen-6-yl]-8-[(2S,3R,4S)-6-[(2R,3R,4S)-2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-3,4-dihydro-2H-chromen-4-yl]-3,5,7-trihydroxy-2-(4-hydroxyphenyl)-3,4-dihydro-2H-chromen-4-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 + 0.8698 86.98%
Caco-2 - 0.8724 87.24%
Blood Brain Barrier - 0.7000 70.00%
Human oral bioavailability - 0.8286 82.86%
Subcellular localzation Mitochondria 0.4793 47.93%
OATP2B1 inhibitior - 0.8515 85.15%
OATP1B1 inhibitior + 0.8280 82.80%
OATP1B3 inhibitior + 0.9459 94.59%
MATE1 inhibitior - 0.9600 96.00%
OCT2 inhibitior - 0.8750 87.50%
BSEP inhibitior + 0.8579 85.79%
P-glycoprotein inhibitior + 0.7235 72.35%
P-glycoprotein substrate - 0.6326 63.26%
CYP3A4 substrate + 0.6337 63.37%
CYP2C9 substrate - 0.5994 59.94%
CYP2D6 substrate + 0.5264 52.64%
CYP3A4 inhibition - 0.8309 83.09%
CYP2C9 inhibition - 0.9071 90.71%
CYP2C19 inhibition - 0.9026 90.26%
CYP2D6 inhibition - 0.9231 92.31%
CYP1A2 inhibition - 0.9155 91.55%
CYP2C8 inhibition + 0.7896 78.96%
CYP inhibitory promiscuity - 0.8625 86.25%
UGT catelyzed + 0.7000 70.00%
Carcinogenicity (binary) - 0.9800 98.00%
Carcinogenicity (trinary) Non-required 0.6139 61.39%
Eye corrosion - 0.9904 99.04%
Eye irritation - 0.8954 89.54%
Skin irritation - 0.6044 60.44%
Skin corrosion - 0.9317 93.17%
Ames mutagenesis + 0.6800 68.00%
Human Ether-a-go-go-Related Gene inhibition + 0.8379 83.79%
Micronuclear + 0.7859 78.59%
Hepatotoxicity - 0.7125 71.25%
skin sensitisation - 0.7665 76.65%
Respiratory toxicity + 0.6222 62.22%
Reproductive toxicity + 0.8000 80.00%
Mitochondrial toxicity + 0.6000 60.00%
Nephrotoxicity - 0.7467 74.67%
Acute Oral Toxicity (c) IV 0.5696 56.96%
Estrogen receptor binding + 0.7479 74.79%
Androgen receptor binding + 0.7603 76.03%
Thyroid receptor binding + 0.5886 58.86%
Glucocorticoid receptor binding + 0.5500 55.00%
Aromatase binding + 0.5613 56.13%
PPAR gamma + 0.7308 73.08%
Honey bee toxicity - 0.7520 75.20%
Biodegradation - 0.9000 90.00%
Crustacea aquatic toxicity - 0.5100 51.00%
Fish aquatic toxicity + 0.6855 68.55%

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%
CHEMBL1951 P21397 Monoamine oxidase A 98.54% 91.49%
CHEMBL4040 P28482 MAP kinase ERK2 96.51% 83.82%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 94.77% 96.09%
CHEMBL3137262 O60341 LSD1/CoREST complex 93.07% 97.09%
CHEMBL1806 P11388 DNA topoisomerase II alpha 90.41% 89.00%
CHEMBL1860 P10827 Thyroid hormone receptor alpha 89.82% 99.15%
CHEMBL3401 O75469 Pregnane X receptor 85.42% 94.73%
CHEMBL2535 P11166 Glucose transporter 84.86% 98.75%
CHEMBL4208 P20618 Proteasome component C5 84.33% 90.00%
CHEMBL3194 P02766 Transthyretin 84.30% 90.71%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 83.71% 95.56%
CHEMBL5608 Q16288 NT-3 growth factor receptor 83.63% 95.89%
CHEMBL1929 P47989 Xanthine dehydrogenase 83.53% 96.12%
CHEMBL3004 P33527 Multidrug resistance-associated protein 1 81.77% 96.37%
CHEMBL2041 P07949 Tyrosine-protein kinase receptor RET 80.83% 91.79%

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 101606380
LOTUS LTS0046892
wikiData Q105158773