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2-(4-hydroxyphenyl)-8-[3,5,7-trihydroxy-2-(4-hydroxyphenyl)-3,4-dihydro-2H-chromen-4-yl]-4-[3,5,7-trihydroxy-2-(4-hydroxyphenyl)-3,4-dihydro-2H-chromen-8-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 04a0d080-aec9-4623-bede-935b5ca99487
Taxonomy Phenylpropanoids and polyketides > Flavonoids > Biflavonoids and polyflavonoids
IUPAC Name 2-(4-hydroxyphenyl)-8-[3,5,7-trihydroxy-2-(4-hydroxyphenyl)-3,4-dihydro-2H-chromen-4-yl]-4-[3,5,7-trihydroxy-2-(4-hydroxyphenyl)-3,4-dihydro-2H-chromen-8-yl]-3,4-dihydro-2H-chromene-3,5,7-triol
SMILES (Canonical) C1C(C(OC2=C1C(=CC(=C2C3C(C(OC4=C(C(=CC(=C34)O)O)C5C(C(OC6=CC(=CC(=C56)O)O)C7=CC=C(C=C7)O)O)C8=CC=C(C=C8)O)O)O)O)C9=CC=C(C=C9)O)O
SMILES (Isomeric) C1C(C(OC2=C1C(=CC(=C2C3C(C(OC4=C(C(=CC(=C34)O)O)C5C(C(OC6=CC(=CC(=C56)O)O)C7=CC=C(C=C7)O)O)C8=CC=C(C=C8)O)O)O)O)C9=CC=C(C=C9)O)O
InChI InChI=1S/C45H38O15/c46-21-7-1-18(2-8-21)41-31(55)15-25-26(50)16-28(52)34(44(25)59-41)38-36-30(54)17-29(53)35(45(36)60-43(40(38)57)20-5-11-23(48)12-6-20)37-33-27(51)13-24(49)14-32(33)58-42(39(37)56)19-3-9-22(47)10-4-19/h1-14,16-17,31,37-43,46-57H,15H2
InChI Key MLOMUXKCFXKQTO-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C45H38O15
Molecular Weight 818.80 g/mol
Exact Mass 818.22107050 g/mol
Topological Polar Surface Area (TPSA) 270.00 Ų
XlogP 4.40
Atomic LogP (AlogP) 5.33
H-Bond Acceptor 15
H-Bond Donor 12
Rotatable Bonds 5

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of 2-(4-hydroxyphenyl)-8-[3,5,7-trihydroxy-2-(4-hydroxyphenyl)-3,4-dihydro-2H-chromen-4-yl]-4-[3,5,7-trihydroxy-2-(4-hydroxyphenyl)-3,4-dihydro-2H-chromen-8-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 + 0.9316 93.16%
Caco-2 - 0.8984 89.84%
Blood Brain Barrier - 0.7000 70.00%
Human oral bioavailability - 0.7714 77.14%
Subcellular localzation Mitochondria 0.5018 50.18%
OATP2B1 inhibitior - 0.7083 70.83%
OATP1B1 inhibitior + 0.7242 72.42%
OATP1B3 inhibitior - 0.4919 49.19%
MATE1 inhibitior - 0.9800 98.00%
OCT2 inhibitior - 0.9000 90.00%
BSEP inhibitior + 0.8879 88.79%
P-glycoprotein inhibitior + 0.7090 70.90%
P-glycoprotein substrate - 0.7341 73.41%
CYP3A4 substrate + 0.5820 58.20%
CYP2C9 substrate - 0.5992 59.92%
CYP2D6 substrate + 0.5931 59.31%
CYP3A4 inhibition - 0.8160 81.60%
CYP2C9 inhibition - 0.6726 67.26%
CYP2C19 inhibition - 0.6705 67.05%
CYP2D6 inhibition - 0.9061 90.61%
CYP1A2 inhibition - 0.8693 86.93%
CYP2C8 inhibition + 0.6933 69.33%
CYP inhibitory promiscuity - 0.7181 71.81%
UGT catelyzed + 0.7000 70.00%
Carcinogenicity (binary) - 0.9800 98.00%
Carcinogenicity (trinary) Non-required 0.6146 61.46%
Eye corrosion - 0.9905 99.05%
Eye irritation - 0.8831 88.31%
Skin irritation - 0.5783 57.83%
Skin corrosion - 0.9392 93.92%
Ames mutagenesis + 0.5900 59.00%
Human Ether-a-go-go-Related Gene inhibition + 0.8610 86.10%
Micronuclear + 0.7859 78.59%
Hepatotoxicity - 0.6625 66.25%
skin sensitisation - 0.7811 78.11%
Respiratory toxicity + 0.6111 61.11%
Reproductive toxicity + 0.8000 80.00%
Mitochondrial toxicity + 0.5750 57.50%
Nephrotoxicity + 0.5188 51.88%
Acute Oral Toxicity (c) IV 0.4007 40.07%
Estrogen receptor binding + 0.7871 78.71%
Androgen receptor binding + 0.7623 76.23%
Thyroid receptor binding + 0.6052 60.52%
Glucocorticoid receptor binding - 0.5000 50.00%
Aromatase binding - 0.5275 52.75%
PPAR gamma + 0.7355 73.55%
Honey bee toxicity - 0.8028 80.28%
Biodegradation - 0.8250 82.50%
Crustacea aquatic toxicity + 0.5300 53.00%
Fish aquatic toxicity + 0.6481 64.81%

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
CHEMBL4040 P28482 MAP kinase ERK2 99.49% 83.82%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 99.23% 91.11%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 93.48% 96.09%
CHEMBL3137262 O60341 LSD1/CoREST complex 92.75% 97.09%
CHEMBL1806 P11388 DNA topoisomerase II alpha 89.68% 89.00%
CHEMBL1951 P21397 Monoamine oxidase A 88.61% 91.49%
CHEMBL2535 P11166 Glucose transporter 87.77% 98.75%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 85.81% 95.56%
CHEMBL3401 O75469 Pregnane X receptor 84.40% 94.73%
CHEMBL4208 P20618 Proteasome component C5 84.09% 90.00%
CHEMBL2581 P07339 Cathepsin D 83.41% 98.95%
CHEMBL3194 P02766 Transthyretin 82.51% 90.71%
CHEMBL1860 P10827 Thyroid hormone receptor alpha 82.38% 99.15%
CHEMBL1929 P47989 Xanthine dehydrogenase 81.74% 96.12%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 81.62% 94.45%
CHEMBL5608 Q16288 NT-3 growth factor receptor 80.71% 95.89%

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.
Cassia fistula
Cassia javanica

Cross-Links

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PubChem 14015936
LOTUS LTS0008439
wikiData Q105166904