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[4,5-Diacetyloxy-2-methyl-6-[[3,4,5-triacetyloxy-6-[[5-hydroxy-2-(4-methoxyphenyl)-4-oxo-2,3-dihydrochromen-7-yl]oxy]oxan-2-yl]methoxy]oxan-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 4541ef54-ae9e-4569-8839-f96e9d362e24
Taxonomy Phenylpropanoids and polyketides > Flavonoids > Flavonoid glycosides > Flavonoid O-glycosides > Flavonoid-7-O-glycosides
IUPAC Name [4,5-diacetyloxy-2-methyl-6-[[3,4,5-triacetyloxy-6-[[5-hydroxy-2-(4-methoxyphenyl)-4-oxo-2,3-dihydrochromen-7-yl]oxy]oxan-2-yl]methoxy]oxan-3-yl] acetate
SMILES (Canonical) CC1C(C(C(C(O1)OCC2C(C(C(C(O2)OC3=CC(=C4C(=O)CC(OC4=C3)C5=CC=C(C=C5)OC)O)OC(=O)C)OC(=O)C)OC(=O)C)OC(=O)C)OC(=O)C)OC(=O)C
SMILES (Isomeric) CC1C(C(C(C(O1)OCC2C(C(C(C(O2)OC3=CC(=C4C(=O)CC(OC4=C3)C5=CC=C(C=C5)OC)O)OC(=O)C)OC(=O)C)OC(=O)C)OC(=O)C)OC(=O)C)OC(=O)C
InChI InChI=1S/C40H46O20/c1-17-33(52-18(2)41)35(54-20(4)43)37(56-22(6)45)39(51-17)50-16-31-34(53-19(3)42)36(55-21(5)44)38(57-23(7)46)40(60-31)58-26-13-27(47)32-28(48)15-29(59-30(32)14-26)24-9-11-25(49-8)12-10-24/h9-14,17,29,31,33-40,47H,15-16H2,1-8H3
InChI Key CSAROSKQFRHMSZ-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C40H46O20
Molecular Weight 846.80 g/mol
Exact Mass 846.25824385 g/mol
Topological Polar Surface Area (TPSA) 251.00 Ų
XlogP 2.70
Atomic LogP (AlogP) 2.56
H-Bond Acceptor 20
H-Bond Donor 1
Rotatable Bonds 13

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of [4,5-Diacetyloxy-2-methyl-6-[[3,4,5-triacetyloxy-6-[[5-hydroxy-2-(4-methoxyphenyl)-4-oxo-2,3-dihydrochromen-7-yl]oxy]oxan-2-yl]methoxy]oxan-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 + 0.8491 84.91%
Caco-2 - 0.8527 85.27%
Blood Brain Barrier - 0.7500 75.00%
Human oral bioavailability - 0.8857 88.57%
Subcellular localzation Mitochondria 0.8186 81.86%
OATP2B1 inhibitior - 0.5621 56.21%
OATP1B1 inhibitior + 0.8874 88.74%
OATP1B3 inhibitior + 0.8426 84.26%
MATE1 inhibitior - 0.9000 90.00%
OCT2 inhibitior - 0.9500 95.00%
BSEP inhibitior + 0.9482 94.82%
P-glycoprotein inhibitior + 0.8143 81.43%
P-glycoprotein substrate - 0.6258 62.58%
CYP3A4 substrate + 0.6756 67.56%
CYP2C9 substrate - 0.6122 61.22%
CYP2D6 substrate - 0.8659 86.59%
CYP3A4 inhibition - 0.8689 86.89%
CYP2C9 inhibition - 0.5650 56.50%
CYP2C19 inhibition - 0.8633 86.33%
CYP2D6 inhibition - 0.9292 92.92%
CYP1A2 inhibition - 0.9311 93.11%
CYP2C8 inhibition + 0.5389 53.89%
CYP inhibitory promiscuity - 0.6055 60.55%
UGT catelyzed + 0.8000 80.00%
Carcinogenicity (binary) - 0.9700 97.00%
Carcinogenicity (trinary) Non-required 0.6275 62.75%
Eye corrosion - 0.9878 98.78%
Eye irritation - 0.9088 90.88%
Skin irritation - 0.8609 86.09%
Skin corrosion - 0.9742 97.42%
Ames mutagenesis - 0.6000 60.00%
Human Ether-a-go-go-Related Gene inhibition + 0.8097 80.97%
Micronuclear + 0.7092 70.92%
Hepatotoxicity - 0.7875 78.75%
skin sensitisation - 0.9286 92.86%
Respiratory toxicity - 0.5889 58.89%
Reproductive toxicity + 0.8667 86.67%
Mitochondrial toxicity + 0.6125 61.25%
Nephrotoxicity - 0.6640 66.40%
Acute Oral Toxicity (c) III 0.3607 36.07%
Estrogen receptor binding + 0.8223 82.23%
Androgen receptor binding + 0.6132 61.32%
Thyroid receptor binding + 0.5768 57.68%
Glucocorticoid receptor binding + 0.8217 82.17%
Aromatase binding + 0.6483 64.83%
PPAR gamma + 0.7658 76.58%
Honey bee toxicity - 0.7674 76.74%
Biodegradation - 0.8500 85.00%
Crustacea aquatic toxicity - 0.5800 58.00%
Fish aquatic toxicity + 0.8854 88.54%

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 99.69% 91.11%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 98.29% 96.09%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 97.95% 85.14%
CHEMBL4208 P20618 Proteasome component C5 95.80% 90.00%
CHEMBL2581 P07339 Cathepsin D 94.94% 98.95%
CHEMBL3137262 O60341 LSD1/CoREST complex 93.86% 97.09%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 93.55% 94.45%
CHEMBL4481 P35228 Nitric oxide synthase, inducible 93.50% 94.80%
CHEMBL1860 P10827 Thyroid hormone receptor alpha 92.48% 99.15%
CHEMBL1293249 Q13887 Kruppel-like factor 5 91.89% 86.33%
CHEMBL1806 P11388 DNA topoisomerase II alpha 90.75% 89.00%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 90.74% 94.00%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 88.22% 99.23%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 87.61% 95.56%
CHEMBL3060 Q9Y345 Glycine transporter 2 86.76% 99.17%
CHEMBL340 P08684 Cytochrome P450 3A4 86.63% 91.19%
CHEMBL3401 O75469 Pregnane X receptor 86.40% 94.73%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 84.50% 95.89%
CHEMBL4016 P42262 Glutamate receptor ionotropic, AMPA 2 84.26% 86.92%
CHEMBL4793 Q86TI2 Dipeptidyl peptidase IX 84.08% 96.95%
CHEMBL5608 Q16288 NT-3 growth factor receptor 83.12% 95.89%
CHEMBL5255 O00206 Toll-like receptor 4 82.80% 92.50%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 81.78% 92.62%

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.
Mentha longifolia

Cross-Links

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PubChem 73981650
LOTUS LTS0034944
wikiData Q104969045