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8-[5-(5,7-dihydroxy-4-oxochromen-2-yl)-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-5,7-dihydroxy-2-[4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]chromen-4-one

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 22884c61-e341-46cb-9b8e-c7e67f3aa932
Taxonomy Phenylpropanoids and polyketides > Flavonoids > Biflavonoids and polyflavonoids
IUPAC Name 8-[5-(5,7-dihydroxy-4-oxochromen-2-yl)-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-5,7-dihydroxy-2-[4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]chromen-4-one
SMILES (Canonical) C1=CC(=CC=C1C2=CC(=O)C3=C(O2)C(=C(C=C3O)O)C4=C(C=CC(=C4)C5=CC(=O)C6=C(C=C(C=C6O5)O)O)OC7C(C(C(C(O7)CO)O)O)O)OC8C(C(C(C(O8)CO)O)O)O
SMILES (Isomeric) C1=CC(=CC=C1C2=CC(=O)C3=C(O2)C(=C(C=C3O)O)C4=C(C=CC(=C4)C5=CC(=O)C6=C(C=C(C=C6O5)O)O)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O
InChI InChI=1S/C42H38O20/c43-13-29-34(51)36(53)38(55)41(61-29)57-18-4-1-15(2-5-18)26-12-24(50)33-22(48)10-21(47)31(40(33)59-26)19-7-16(27-11-23(49)32-20(46)8-17(45)9-28(32)58-27)3-6-25(19)60-42-39(56)37(54)35(52)30(14-44)62-42/h1-12,29-30,34-39,41-48,51-56H,13-14H2/t29-,30-,34-,35-,36+,37+,38-,39-,41-,42-/m1/s1
InChI Key PJMNXYRUOQYCLT-WLMFONEZSA-N
Popularity 1 reference in papers

Physical and Chemical Properties

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Molecular Formula C42H38O20
Molecular Weight 862.70 g/mol
Exact Mass 862.19564360 g/mol
Topological Polar Surface Area (TPSA) 332.00 Ų
XlogP 1.40
Atomic LogP (AlogP) 0.08
H-Bond Acceptor 20
H-Bond Donor 12
Rotatable Bonds 9

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of 8-[5-(5,7-dihydroxy-4-oxochromen-2-yl)-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-5,7-dihydroxy-2-[4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]chromen-4-one

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption - 0.6788 67.88%
Caco-2 - 0.8864 88.64%
Blood Brain Barrier - 0.7500 75.00%
Human oral bioavailability - 0.7714 77.14%
Subcellular localzation Mitochondria 0.5329 53.29%
OATP2B1 inhibitior - 0.5654 56.54%
OATP1B1 inhibitior + 0.7283 72.83%
OATP1B3 inhibitior + 0.9724 97.24%
MATE1 inhibitior - 0.8400 84.00%
OCT2 inhibitior - 0.7500 75.00%
BSEP inhibitior + 0.8567 85.67%
P-glycoprotein inhibitior + 0.7182 71.82%
P-glycoprotein substrate - 0.5326 53.26%
CYP3A4 substrate + 0.6579 65.79%
CYP2C9 substrate - 0.6762 67.62%
CYP2D6 substrate - 0.8575 85.75%
CYP3A4 inhibition - 0.9365 93.65%
CYP2C9 inhibition - 0.9171 91.71%
CYP2C19 inhibition - 0.9032 90.32%
CYP2D6 inhibition - 0.9596 95.96%
CYP1A2 inhibition - 0.9320 93.20%
CYP2C8 inhibition + 0.8327 83.27%
CYP inhibitory promiscuity - 0.8607 86.07%
UGT catelyzed + 0.6000 60.00%
Carcinogenicity (binary) - 0.9800 98.00%
Carcinogenicity (trinary) Non-required 0.6966 69.66%
Eye corrosion - 0.9927 99.27%
Eye irritation - 0.8981 89.81%
Skin irritation - 0.8466 84.66%
Skin corrosion - 0.9636 96.36%
Ames mutagenesis + 0.5200 52.00%
Human Ether-a-go-go-Related Gene inhibition + 0.7112 71.12%
Micronuclear + 0.6533 65.33%
Hepatotoxicity - 0.7750 77.50%
skin sensitisation - 0.9177 91.77%
Respiratory toxicity + 0.5333 53.33%
Reproductive toxicity + 0.7556 75.56%
Mitochondrial toxicity + 0.7000 70.00%
Nephrotoxicity - 0.7530 75.30%
Acute Oral Toxicity (c) IV 0.5235 52.35%
Estrogen receptor binding + 0.7628 76.28%
Androgen receptor binding + 0.7094 70.94%
Thyroid receptor binding + 0.5251 52.51%
Glucocorticoid receptor binding + 0.5418 54.18%
Aromatase binding - 0.5105 51.05%
PPAR gamma + 0.6943 69.43%
Honey bee toxicity - 0.6354 63.54%
Biodegradation - 0.9000 90.00%
Crustacea aquatic toxicity - 0.6599 65.99%
Fish aquatic toxicity + 0.8498 84.98%

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 98.97% 91.11%
CHEMBL1293255 P15428 15-hydroxyprostaglandin dehydrogenase [NAD+] 98.72% 83.57%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 97.47% 94.00%
CHEMBL1806 P11388 DNA topoisomerase II alpha 97.36% 89.00%
CHEMBL3880 P07900 Heat shock protein HSP 90-alpha 97.30% 96.21%
CHEMBL2581 P07339 Cathepsin D 96.80% 98.95%
CHEMBL3194 P02766 Transthyretin 96.66% 90.71%
CHEMBL1951 P21397 Monoamine oxidase A 96.55% 91.49%
CHEMBL4016 P42262 Glutamate receptor ionotropic, AMPA 2 96.51% 86.92%
CHEMBL1860 P10827 Thyroid hormone receptor alpha 95.95% 99.15%
CHEMBL5339 Q5NUL3 G-protein coupled receptor 120 95.23% 95.78%
CHEMBL242 Q92731 Estrogen receptor beta 92.17% 98.35%
CHEMBL3137262 O60341 LSD1/CoREST complex 91.63% 97.09%
CHEMBL3060 Q9Y345 Glycine transporter 2 89.62% 99.17%
CHEMBL1293249 Q13887 Kruppel-like factor 5 87.76% 86.33%
CHEMBL3401 O75469 Pregnane X receptor 86.88% 94.73%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 86.79% 95.56%
CHEMBL2288 Q13526 Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 86.59% 91.71%
CHEMBL4208 P20618 Proteasome component C5 86.37% 90.00%
CHEMBL5608 Q16288 NT-3 growth factor receptor 85.88% 95.89%
CHEMBL4530 P00488 Coagulation factor XIII 82.22% 96.00%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 81.86% 90.71%

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.
There are no matching plants.

Cross-Links

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PubChem 162976467
LOTUS LTS0069278
wikiData Q105210047