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[5-Acetyloxy-6-[[6-[5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxochromen-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methoxy]-2-methyl-4-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-3-yl] acetate

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 ef797f8a-696d-4729-992d-48784a667646
Taxonomy Phenylpropanoids and polyketides > Flavonoids > Flavonoid glycosides > Flavonoid O-glycosides > Flavonoid-3-O-glycosides
IUPAC Name [5-acetyloxy-6-[[6-[5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxochromen-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methoxy]-2-methyl-4-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-3-yl] acetate
SMILES (Canonical) CC1C(C(C(C(O1)OC2C(C(OC(C2OC(=O)C)OCC3C(C(C(C(O3)OC4=C(OC5=CC(=CC(=C5C4=O)O)O)C6=CC=C(C=C6)O)O)O)O)C)OC(=O)C)O)O)O
SMILES (Isomeric) CC1C(C(C(C(O1)OC2C(C(OC(C2OC(=O)C)OCC3C(C(C(C(O3)OC4=C(OC5=CC(=CC(=C5C4=O)O)O)C6=CC=C(C=C6)O)O)O)O)C)OC(=O)C)O)O)O
InChI InChI=1S/C37H44O21/c1-12-23(43)26(46)28(48)35(51-12)58-33-30(53-14(3)38)13(2)52-37(34(33)54-15(4)39)50-11-21-24(44)27(47)29(49)36(56-21)57-32-25(45)22-19(42)9-18(41)10-20(22)55-31(32)16-5-7-17(40)8-6-16/h5-10,12-13,21,23-24,26-30,33-37,40-44,46-49H,11H2,1-4H3
InChI Key JRXPPALJNVBFMZ-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C37H44O21
Molecular Weight 824.70 g/mol
Exact Mass 824.23750841 g/mol
Topological Polar Surface Area (TPSA) 316.00 Ų
XlogP -0.90
Atomic LogP (AlogP) -1.40
H-Bond Acceptor 21
H-Bond Donor 9
Rotatable Bonds 10

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of [5-Acetyloxy-6-[[6-[5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxochromen-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methoxy]-2-methyl-4-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-3-yl] acetate

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption - 0.5722 57.22%
Caco-2 - 0.8804 88.04%
Blood Brain Barrier - 0.8500 85.00%
Human oral bioavailability - 0.7857 78.57%
Subcellular localzation Mitochondria 0.7010 70.10%
OATP2B1 inhibitior - 0.7097 70.97%
OATP1B1 inhibitior + 0.8505 85.05%
OATP1B3 inhibitior + 0.9026 90.26%
MATE1 inhibitior - 0.9400 94.00%
OCT2 inhibitior - 0.7750 77.50%
BSEP inhibitior - 0.5228 52.28%
P-glycoprotein inhibitior + 0.6712 67.12%
P-glycoprotein substrate + 0.6338 63.38%
CYP3A4 substrate + 0.6836 68.36%
CYP2C9 substrate + 0.5319 53.19%
CYP2D6 substrate - 0.8787 87.87%
CYP3A4 inhibition - 0.9477 94.77%
CYP2C9 inhibition - 0.9237 92.37%
CYP2C19 inhibition - 0.9484 94.84%
CYP2D6 inhibition - 0.9669 96.69%
CYP1A2 inhibition - 0.9060 90.60%
CYP2C8 inhibition + 0.8180 81.80%
CYP inhibitory promiscuity - 0.8269 82.69%
UGT catelyzed + 0.6000 60.00%
Carcinogenicity (binary) - 0.9900 99.00%
Carcinogenicity (trinary) Non-required 0.6949 69.49%
Eye corrosion - 0.9921 99.21%
Eye irritation - 0.9060 90.60%
Skin irritation - 0.8540 85.40%
Skin corrosion - 0.9598 95.98%
Ames mutagenesis + 0.5100 51.00%
Human Ether-a-go-go-Related Gene inhibition - 0.4753 47.53%
Micronuclear + 0.6992 69.92%
Hepatotoxicity - 0.5322 53.22%
skin sensitisation - 0.9393 93.93%
Respiratory toxicity + 0.5667 56.67%
Reproductive toxicity + 0.8222 82.22%
Mitochondrial toxicity + 0.5375 53.75%
Nephrotoxicity - 0.7966 79.66%
Acute Oral Toxicity (c) III 0.6145 61.45%
Estrogen receptor binding + 0.8042 80.42%
Androgen receptor binding + 0.6493 64.93%
Thyroid receptor binding + 0.5414 54.14%
Glucocorticoid receptor binding + 0.7130 71.30%
Aromatase binding + 0.6201 62.01%
PPAR gamma + 0.7434 74.34%
Honey bee toxicity - 0.7254 72.54%
Biodegradation - 0.7750 77.50%
Crustacea aquatic toxicity - 0.5450 54.50%
Fish aquatic toxicity + 0.9438 94.38%

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 99.46% 91.11%
CHEMBL1806 P11388 DNA topoisomerase II alpha 98.40% 89.00%
CHEMBL2581 P07339 Cathepsin D 98.29% 98.95%
CHEMBL1951 P21397 Monoamine oxidase A 97.65% 91.49%
CHEMBL2345 P51812 Ribosomal protein S6 kinase alpha 3 96.65% 95.64%
CHEMBL1293249 Q13887 Kruppel-like factor 5 95.38% 86.33%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 94.55% 94.00%
CHEMBL3401 O75469 Pregnane X receptor 94.23% 94.73%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 92.82% 96.09%
CHEMBL3060 Q9Y345 Glycine transporter 2 90.70% 99.17%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 87.80% 94.45%
CHEMBL4481 P35228 Nitric oxide synthase, inducible 86.24% 94.80%
CHEMBL1860 P10827 Thyroid hormone receptor alpha 85.07% 99.15%
CHEMBL5339 Q5NUL3 G-protein coupled receptor 120 84.97% 95.78%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 84.81% 85.14%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 84.73% 95.89%
CHEMBL1293277 O15118 Niemann-Pick C1 protein 83.92% 81.11%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 83.09% 99.23%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 83.05% 95.56%
CHEMBL3864 Q06124 Protein-tyrosine phosphatase 2C 81.27% 94.42%
CHEMBL4208 P20618 Proteasome component C5 80.39% 90.00%

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.
Camellia reticulata

Cross-Links

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PubChem 76468448
LOTUS LTS0009776
wikiData Q105134166