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[6-[3,5-Diacetyloxy-2-[[6-[5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxochromen-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methoxy]-6-methyloxan-4-yl]oxy-4,5-dihydroxy-2-methyloxan-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 82eafc25-8aad-4ae1-bbf4-85e01398b37f
Taxonomy Phenylpropanoids and polyketides > Flavonoids > Flavonoid glycosides > Flavonoid O-glycosides > Flavonoid-3-O-glycosides
IUPAC Name [6-[3,5-diacetyloxy-2-[[6-[5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxochromen-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methoxy]-6-methyloxan-4-yl]oxy-4,5-dihydroxy-2-methyloxan-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)OC(=O)C
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)OC(=O)C
InChI InChI=1S/C39H46O22/c1-13-31(55-15(3)40)28(49)30(51)37(53-13)61-35-32(56-16(4)41)14(2)54-39(36(35)57-17(5)42)52-12-23-25(46)27(48)29(50)38(59-23)60-34-26(47)24-21(45)10-20(44)11-22(24)58-33(34)18-6-8-19(43)9-7-18/h6-11,13-14,23,25,27-32,35-39,43-46,48-51H,12H2,1-5H3
InChI Key ATLFRUTZDSDIAX-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C39H46O22
Molecular Weight 866.80 g/mol
Exact Mass 866.24807309 g/mol
Topological Polar Surface Area (TPSA) 322.00 Ų
XlogP -0.30
Atomic LogP (AlogP) -0.83
H-Bond Acceptor 22
H-Bond Donor 8
Rotatable Bonds 11

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of [6-[3,5-Diacetyloxy-2-[[6-[5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxochromen-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methoxy]-6-methyloxan-4-yl]oxy-4,5-dihydroxy-2-methyloxan-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 - 0.8749 87.49%
Blood Brain Barrier - 0.8500 85.00%
Human oral bioavailability - 0.7714 77.14%
Subcellular localzation Mitochondria 0.7010 70.10%
OATP2B1 inhibitior - 0.7097 70.97%
OATP1B1 inhibitior + 0.8478 84.78%
OATP1B3 inhibitior + 0.9026 90.26%
MATE1 inhibitior - 0.9400 94.00%
OCT2 inhibitior - 0.7750 77.50%
BSEP inhibitior + 0.5760 57.60%
P-glycoprotein inhibitior + 0.7155 71.55%
P-glycoprotein substrate + 0.6138 61.38%
CYP3A4 substrate + 0.6887 68.87%
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 + 0.8258 82.58%
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 - 0.9053 90.53%
Skin irritation - 0.8540 85.40%
Skin corrosion - 0.9598 95.98%
Ames mutagenesis + 0.5300 53.00%
Human Ether-a-go-go-Related Gene inhibition - 0.4412 44.12%
Micronuclear + 0.6992 69.92%
Hepatotoxicity - 0.6000 60.00%
skin sensitisation - 0.9393 93.93%
Respiratory toxicity + 0.5889 58.89%
Reproductive toxicity + 0.8222 82.22%
Mitochondrial toxicity + 0.5375 53.75%
Nephrotoxicity - 0.7536 75.36%
Acute Oral Toxicity (c) III 0.6145 61.45%
Estrogen receptor binding + 0.7981 79.81%
Androgen receptor binding + 0.6819 68.19%
Thyroid receptor binding + 0.5540 55.40%
Glucocorticoid receptor binding + 0.7408 74.08%
Aromatase binding + 0.6454 64.54%
PPAR gamma + 0.7521 75.21%
Honey bee toxicity - 0.7228 72.28%
Biodegradation - 0.7750 77.50%
Crustacea aquatic toxicity - 0.5350 53.50%
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 99.45% 91.11%
CHEMBL2581 P07339 Cathepsin D 98.37% 98.95%
CHEMBL1806 P11388 DNA topoisomerase II alpha 98.33% 89.00%
CHEMBL2345 P51812 Ribosomal protein S6 kinase alpha 3 97.79% 95.64%
CHEMBL1293249 Q13887 Kruppel-like factor 5 95.11% 86.33%
CHEMBL1951 P21397 Monoamine oxidase A 94.13% 91.49%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 93.79% 94.00%
CHEMBL3401 O75469 Pregnane X receptor 93.44% 94.73%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 92.56% 96.09%
CHEMBL3060 Q9Y345 Glycine transporter 2 90.70% 99.17%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 89.49% 85.14%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 87.22% 94.45%
CHEMBL4481 P35228 Nitric oxide synthase, inducible 86.75% 94.80%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 86.04% 95.89%
CHEMBL1860 P10827 Thyroid hormone receptor alpha 85.19% 99.15%
CHEMBL5339 Q5NUL3 G-protein coupled receptor 120 84.97% 95.78%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 83.16% 99.23%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 83.05% 95.56%
CHEMBL1293277 O15118 Niemann-Pick C1 protein 81.14% 81.11%
CHEMBL3194 P02766 Transthyretin 81.06% 90.71%
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 163002994
LOTUS LTS0108820
wikiData Q104918503