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3-oxo-3-[[(2R,3R,4S,5R,6S)-3,4,5-trihydroxy-6-[2-[4-hydroxy-3-[(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-5-oxo-7-[(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyloxymethyl]oxan-2-yl]oxychromen-3-yl]oxyoxan-2-yl]methoxy]propanoic acid

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 3f8dec72-1c6e-4a1e-8177-479f429c9314
Taxonomy Phenylpropanoids and polyketides > Flavonoids > Flavonoid glycosides > Flavonoid O-glycosides > Flavonoid-7-O-glycosides
IUPAC Name 3-oxo-3-[[(2R,3R,4S,5R,6S)-3,4,5-trihydroxy-6-[2-[4-hydroxy-3-[(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-5-oxo-7-[(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyloxymethyl]oxan-2-yl]oxychromen-3-yl]oxyoxan-2-yl]methoxy]propanoic acid
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C46H50O27/c1-64-25-8-17(2-5-21(25)48)3-7-32(53)65-15-29-35(56)38(59)40(61)44(72-29)67-19-10-23(50)20-12-27(70-46-42(63)39(60)36(57)30(73-46)16-66-33(54)13-31(51)52)43(68-24(20)11-19)18-4-6-22(49)26(9-18)69-45-41(62)37(58)34(55)28(14-47)71-45/h2-12,28-30,34-42,44-49,55-63H,13-16H2,1H3,(H,51,52)/t28-,29-,30+,34-,35-,36-,37-,38-,39-,40-,41-,42+,44+,45+,46+/m0/s1
InChI Key LUBZKDQOUGBHHM-GJSWVUAOSA-N
Popularity 2 references in papers

Physical and Chemical Properties

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Molecular Formula C46H50O27
Molecular Weight 1034.90 g/mol
Exact Mass 1034.25394631 g/mol
Topological Polar Surface Area (TPSA) 424.00 Ų
XlogP -2.90
Atomic LogP (AlogP) -3.34
H-Bond Acceptor 26
H-Bond Donor 13
Rotatable Bonds 17

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of 3-oxo-3-[[(2R,3R,4S,5R,6S)-3,4,5-trihydroxy-6-[2-[4-hydroxy-3-[(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-5-oxo-7-[(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyloxymethyl]oxan-2-yl]oxychromen-3-yl]oxyoxan-2-yl]methoxy]propanoic acid

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.5666 56.66%
Caco-2 - 0.8657 86.57%
Blood Brain Barrier - 0.7250 72.50%
Human oral bioavailability - 0.7714 77.14%
Subcellular localzation Mitochondria 0.4941 49.41%
OATP2B1 inhibitior - 0.8591 85.91%
OATP1B1 inhibitior + 0.8816 88.16%
OATP1B3 inhibitior + 0.9789 97.89%
MATE1 inhibitior - 0.9200 92.00%
OCT2 inhibitior - 0.7750 77.50%
BSEP inhibitior + 0.9135 91.35%
P-glycoprotein inhibitior + 0.7433 74.33%
P-glycoprotein substrate + 0.5633 56.33%
CYP3A4 substrate + 0.6899 68.99%
CYP2C9 substrate - 0.8045 80.45%
CYP2D6 substrate - 0.8591 85.91%
CYP3A4 inhibition - 0.8852 88.52%
CYP2C9 inhibition - 0.9210 92.10%
CYP2C19 inhibition - 0.8901 89.01%
CYP2D6 inhibition - 0.9238 92.38%
CYP1A2 inhibition - 0.9114 91.14%
CYP2C8 inhibition + 0.8462 84.62%
CYP inhibitory promiscuity - 0.8868 88.68%
UGT catelyzed - 0.5000 50.00%
Carcinogenicity (binary) - 0.9800 98.00%
Carcinogenicity (trinary) Non-required 0.6247 62.47%
Eye corrosion - 0.9905 99.05%
Eye irritation - 0.8998 89.98%
Skin irritation - 0.8288 82.88%
Skin corrosion - 0.9485 94.85%
Ames mutagenesis - 0.6570 65.70%
Human Ether-a-go-go-Related Gene inhibition + 0.7844 78.44%
Micronuclear + 0.6259 62.59%
Hepatotoxicity - 0.7948 79.48%
skin sensitisation - 0.8879 88.79%
Respiratory toxicity + 0.5444 54.44%
Reproductive toxicity + 0.8556 85.56%
Mitochondrial toxicity + 0.6500 65.00%
Nephrotoxicity - 0.9212 92.12%
Acute Oral Toxicity (c) III 0.6201 62.01%
Estrogen receptor binding + 0.7271 72.71%
Androgen receptor binding + 0.7005 70.05%
Thyroid receptor binding + 0.5767 57.67%
Glucocorticoid receptor binding + 0.6471 64.71%
Aromatase binding + 0.5390 53.90%
PPAR gamma + 0.7559 75.59%
Honey bee toxicity - 0.7090 70.90%
Biodegradation - 0.8250 82.50%
Crustacea aquatic toxicity - 0.6300 63.00%
Fish aquatic toxicity + 0.9151 91.51%

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 99.39% 91.11%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 98.06% 96.00%
CHEMBL1293249 Q13887 Kruppel-like factor 5 97.74% 86.33%
CHEMBL1806 P11388 DNA topoisomerase II alpha 96.70% 89.00%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 96.27% 85.14%
CHEMBL3060 Q9Y345 Glycine transporter 2 95.48% 99.17%
CHEMBL1860 P10827 Thyroid hormone receptor alpha 95.45% 99.15%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 95.03% 96.09%
CHEMBL2581 P07339 Cathepsin D 93.76% 98.95%
CHEMBL1951 P21397 Monoamine oxidase A 91.38% 91.49%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 90.69% 95.56%
CHEMBL3194 P02766 Transthyretin 90.24% 90.71%
CHEMBL3476 O15111 Inhibitor of nuclear factor kappa B kinase alpha subunit 88.22% 95.83%
CHEMBL4016 P42262 Glutamate receptor ionotropic, AMPA 2 86.96% 86.92%
CHEMBL2111367 P27986 PI3-kinase p110-alpha/p85-alpha 85.39% 94.33%
CHEMBL5608 Q16288 NT-3 growth factor receptor 84.97% 95.89%
CHEMBL3091268 Q92753 Nuclear receptor ROR-beta 84.49% 95.50%
CHEMBL221 P23219 Cyclooxygenase-1 84.30% 90.17%
CHEMBL3401 O75469 Pregnane X receptor 83.33% 94.73%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 83.12% 94.00%
CHEMBL3137262 O60341 LSD1/CoREST complex 83.03% 97.09%

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 163188212
LOTUS LTS0067431
wikiData Q105157311