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2-(3,4-dihydroxyphenyl)-8-[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-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 fe35bced-81ad-429d-8f4e-2ea2f1782e5d
Taxonomy Phenylpropanoids and polyketides > Flavonoids > Biflavonoids and polyflavonoids
IUPAC Name 2-(3,4-dihydroxyphenyl)-8-[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydro-2H-chromen-4-yl]-3,4-dihydro-2H-chromene-3,5,7-triol
SMILES (Canonical) C1C(C(OC2=C1C(=CC(=C2C3C(C(OC4=CC(=CC(=C34)O)O)C5=CC(=C(C=C5)O)O)OC6C(C(C(C(O6)CO)O)O)O)O)O)C7=CC(=C(C=C7)O)O)O
SMILES (Isomeric) C1C(C(OC2=C1C(=CC(=C2C3C(C(OC4=CC(=CC(=C34)O)O)C5=CC(=C(C=C5)O)O)OC6C(C(C(C(O6)CO)O)O)O)O)O)C7=CC(=C(C=C7)O)O)O
InChI InChI=1S/C36H36O17/c37-11-25-29(47)30(48)31(49)36(51-25)53-35-28(26-21(44)7-14(38)8-24(26)50-33(35)13-2-4-17(40)20(43)6-13)27-22(45)10-18(41)15-9-23(46)32(52-34(15)27)12-1-3-16(39)19(42)5-12/h1-8,10,23,25,28-33,35-49H,9,11H2
InChI Key MLAXDMFACGRWAX-UHFFFAOYSA-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) 300.00 Ų
XlogP 0.80
Atomic LogP (AlogP) 0.82
H-Bond Acceptor 17
H-Bond Donor 13
Rotatable Bonds 6

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of 2-(3,4-dihydroxyphenyl)-8-[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-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 - 0.5547 55.47%
Caco-2 - 0.9077 90.77%
Blood Brain Barrier - 0.6000 60.00%
Human oral bioavailability - 0.8857 88.57%
Subcellular localzation Mitochondria 0.4774 47.74%
OATP2B1 inhibitior - 0.8460 84.60%
OATP1B1 inhibitior + 0.8906 89.06%
OATP1B3 inhibitior + 0.9229 92.29%
MATE1 inhibitior - 0.9400 94.00%
OCT2 inhibitior - 0.7750 77.50%
BSEP inhibitior + 0.8527 85.27%
P-glycoprotein inhibitior + 0.6314 63.14%
P-glycoprotein substrate - 0.7029 70.29%
CYP3A4 substrate + 0.6488 64.88%
CYP2C9 substrate - 0.8002 80.02%
CYP2D6 substrate - 0.7645 76.45%
CYP3A4 inhibition - 0.9445 94.45%
CYP2C9 inhibition - 0.9517 95.17%
CYP2C19 inhibition - 0.9182 91.82%
CYP2D6 inhibition - 0.9153 91.53%
CYP1A2 inhibition - 0.9314 93.14%
CYP2C8 inhibition + 0.7037 70.37%
CYP inhibitory promiscuity - 0.8598 85.98%
UGT catelyzed - 0.5000 50.00%
Carcinogenicity (binary) - 0.9900 99.00%
Carcinogenicity (trinary) Non-required 0.6637 66.37%
Eye corrosion - 0.9940 99.40%
Eye irritation - 0.8900 89.00%
Skin irritation - 0.8035 80.35%
Skin corrosion - 0.9654 96.54%
Ames mutagenesis + 0.5663 56.63%
Human Ether-a-go-go-Related Gene inhibition + 0.9082 90.82%
Micronuclear + 0.6259 62.59%
Hepatotoxicity - 0.9052 90.52%
skin sensitisation - 0.9033 90.33%
Respiratory toxicity + 0.5778 57.78%
Reproductive toxicity + 0.7333 73.33%
Mitochondrial toxicity + 0.5250 52.50%
Nephrotoxicity - 0.7138 71.38%
Acute Oral Toxicity (c) III 0.4873 48.73%
Estrogen receptor binding + 0.7969 79.69%
Androgen receptor binding + 0.6857 68.57%
Thyroid receptor binding + 0.5948 59.48%
Glucocorticoid receptor binding - 0.5846 58.46%
Aromatase binding + 0.5368 53.68%
PPAR gamma + 0.7312 73.12%
Honey bee toxicity - 0.6913 69.13%
Biodegradation - 0.7750 77.50%
Crustacea aquatic toxicity - 0.5300 53.00%
Fish aquatic toxicity + 0.6895 68.95%

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 99.77% 91.11%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 97.20% 96.09%
CHEMBL3137262 O60341 LSD1/CoREST complex 95.43% 97.09%
CHEMBL4040 P28482 MAP kinase ERK2 94.59% 83.82%
CHEMBL1951 P21397 Monoamine oxidase A 93.91% 91.49%
CHEMBL3401 O75469 Pregnane X receptor 90.63% 94.73%
CHEMBL233 P35372 Mu opioid receptor 89.25% 97.93%
CHEMBL1806 P11388 DNA topoisomerase II alpha 89.18% 89.00%
CHEMBL4208 P20618 Proteasome component C5 88.40% 90.00%
CHEMBL1860 P10827 Thyroid hormone receptor alpha 88.20% 99.15%
CHEMBL2581 P07339 Cathepsin D 86.81% 98.95%
CHEMBL3060 Q9Y345 Glycine transporter 2 84.81% 99.17%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 84.38% 95.56%
CHEMBL1293249 Q13887 Kruppel-like factor 5 84.26% 86.33%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 84.16% 94.45%
CHEMBL226 P30542 Adenosine A1 receptor 83.86% 95.93%
CHEMBL3004 P33527 Multidrug resistance-associated protein 1 83.44% 96.37%
CHEMBL2243 O00519 Anandamide amidohydrolase 82.10% 97.53%
CHEMBL5608 Q16288 NT-3 growth factor receptor 81.60% 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.
Gambeya perpulchra

Cross-Links

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PubChem 162973875
LOTUS LTS0231621
wikiData Q105166413