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[(2R,3S,4S,5S,6S)-3,4,5-trihydroxy-6-[2-[4-hydroxy-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-5-oxo-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-7-yl]oxyoxan-2-yl]methyl 3-(3,4-dihydroxyphenyl)prop-2-enoate

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 7eb83342-b9f8-43a8-b1d4-292b960159bc
Taxonomy Phenylpropanoids and polyketides > Flavonoids > Flavonoid glycosides > Flavonoid O-glycosides > Flavonoid-7-O-glycosides
IUPAC Name [(2R,3S,4S,5S,6S)-3,4,5-trihydroxy-6-[2-[4-hydroxy-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-5-oxo-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-7-yl]oxyoxan-2-yl]methyl 3-(3,4-dihydroxyphenyl)prop-2-enoate
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C42H46O24/c43-12-26-30(50)33(53)37(57)41(64-26)62-24-8-16(3-5-20(24)46)39-25(63-42-38(58)34(54)31(51)27(13-44)65-42)11-18-21(47)9-17(10-23(18)61-39)60-40-36(56)35(55)32(52)28(66-40)14-59-29(49)6-2-15-1-4-19(45)22(48)7-15/h1-11,26-28,30-38,40-46,48,50-58H,12-14H2/t26-,27-,28-,30-,31-,32-,33+,34+,35+,36+,37-,38-,40-,41-,42-/m1/s1
InChI Key KYFXYERTQXHSLG-XDJLSWOQSA-N
Popularity 2 references in papers

Physical and Chemical Properties

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Molecular Formula C42H46O24
Molecular Weight 934.80 g/mol
Exact Mass 934.23790233 g/mol
Topological Polar Surface Area (TPSA) 391.00 Ų
XlogP -2.90
Atomic LogP (AlogP) -3.67
H-Bond Acceptor 24
H-Bond Donor 14
Rotatable Bonds 13

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of [(2R,3S,4S,5S,6S)-3,4,5-trihydroxy-6-[2-[4-hydroxy-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-5-oxo-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-7-yl]oxyoxan-2-yl]methyl 3-(3,4-dihydroxyphenyl)prop-2-enoate

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption - 0.5570 55.70%
Caco-2 - 0.8743 87.43%
Blood Brain Barrier - 0.6750 67.50%
Human oral bioavailability - 0.8143 81.43%
Subcellular localzation Mitochondria 0.5040 50.40%
OATP2B1 inhibitior - 0.7103 71.03%
OATP1B1 inhibitior + 0.9004 90.04%
OATP1B3 inhibitior + 0.9786 97.86%
MATE1 inhibitior - 0.8200 82.00%
OCT2 inhibitior - 0.8000 80.00%
BSEP inhibitior + 0.8222 82.22%
P-glycoprotein inhibitior + 0.7293 72.93%
P-glycoprotein substrate - 0.6293 62.93%
CYP3A4 substrate + 0.6676 66.76%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8646 86.46%
CYP3A4 inhibition - 0.9209 92.09%
CYP2C9 inhibition - 0.8990 89.90%
CYP2C19 inhibition - 0.8708 87.08%
CYP2D6 inhibition - 0.9370 93.70%
CYP1A2 inhibition - 0.9325 93.25%
CYP2C8 inhibition + 0.8258 82.58%
CYP inhibitory promiscuity - 0.7843 78.43%
UGT catelyzed - 0.6000 60.00%
Carcinogenicity (binary) - 0.9900 99.00%
Carcinogenicity (trinary) Non-required 0.6850 68.50%
Eye corrosion - 0.9921 99.21%
Eye irritation - 0.8996 89.96%
Skin irritation - 0.8335 83.35%
Skin corrosion - 0.9579 95.79%
Ames mutagenesis - 0.5728 57.28%
Human Ether-a-go-go-Related Gene inhibition + 0.6685 66.85%
Micronuclear + 0.6533 65.33%
Hepatotoxicity - 0.7946 79.46%
skin sensitisation - 0.8754 87.54%
Respiratory toxicity - 0.5000 50.00%
Reproductive toxicity + 0.7667 76.67%
Mitochondrial toxicity + 0.6875 68.75%
Nephrotoxicity - 0.9068 90.68%
Acute Oral Toxicity (c) IV 0.4410 44.10%
Estrogen receptor binding + 0.7101 71.01%
Androgen receptor binding + 0.7034 70.34%
Thyroid receptor binding + 0.5686 56.86%
Glucocorticoid receptor binding + 0.5984 59.84%
Aromatase binding + 0.5336 53.36%
PPAR gamma + 0.7235 72.35%
Honey bee toxicity - 0.6691 66.91%
Biodegradation - 0.8500 85.00%
Crustacea aquatic toxicity - 0.6400 64.00%
Fish aquatic toxicity + 0.9324 93.24%

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 99.43% 91.11%
CHEMBL1951 P21397 Monoamine oxidase A 99.26% 91.49%
CHEMBL1806 P11388 DNA topoisomerase II alpha 97.35% 89.00%
CHEMBL1293249 Q13887 Kruppel-like factor 5 96.90% 86.33%
CHEMBL3194 P02766 Transthyretin 95.47% 90.71%
CHEMBL1860 P10827 Thyroid hormone receptor alpha 94.88% 99.15%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 94.05% 96.00%
CHEMBL3060 Q9Y345 Glycine transporter 2 92.94% 99.17%
CHEMBL4016 P42262 Glutamate receptor ionotropic, AMPA 2 91.13% 86.92%
CHEMBL2581 P07339 Cathepsin D 90.20% 98.95%
CHEMBL3137262 O60341 LSD1/CoREST complex 89.56% 97.09%
CHEMBL5339 Q5NUL3 G-protein coupled receptor 120 88.72% 95.78%
CHEMBL2085 P14174 Macrophage migration inhibitory factor 87.47% 80.78%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 87.09% 96.09%
CHEMBL3401 O75469 Pregnane X receptor 85.58% 94.73%
CHEMBL3475 P05121 Plasminogen activator inhibitor-1 85.33% 83.00%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 84.61% 95.56%
CHEMBL3476 O15111 Inhibitor of nuclear factor kappa B kinase alpha subunit 84.00% 95.83%
CHEMBL3880 P07900 Heat shock protein HSP 90-alpha 83.76% 96.21%
CHEMBL5608 Q16288 NT-3 growth factor receptor 83.23% 95.89%
CHEMBL4940 P07195 L-lactate dehydrogenase B chain 83.09% 95.53%
CHEMBL3922 P50579 Methionine aminopeptidase 2 82.11% 97.28%
CHEMBL2208 P49137 MAP kinase-activated protein kinase 2 81.56% 95.20%

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.
Cattleya coccinea

Cross-Links

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PubChem 163190421
LOTUS LTS0255680
wikiData Q105147704