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[4-[4,5-Dihydroxy-6-methyl-3-(3,4,5-trihydroxyoxan-2-yl)oxyoxan-2-yl]oxy-5-hydroxy-6-[2-(3-hydroxy-4-methoxyphenyl)ethoxy]-2-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-3-yl] 3-(4-hydroxy-3-methoxyphenyl)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 4599a9a3-dfa1-4cec-8e25-b8cc3f36e9ef
Taxonomy Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > Oligosaccharides
IUPAC Name [4-[4,5-dihydroxy-6-methyl-3-(3,4,5-trihydroxyoxan-2-yl)oxyoxan-2-yl]oxy-5-hydroxy-6-[2-(3-hydroxy-4-methoxyphenyl)ethoxy]-2-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-3-yl] 3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate
SMILES (Canonical) CC1C(C(C(C(O1)OC2C(C(OC(C2OC(=O)C=CC3=CC(=C(C=C3)O)OC)COC4C(C(C(C(O4)CO)O)O)O)OCCC5=CC(=C(C=C5)OC)O)O)OC6C(C(C(CO6)O)O)O)O)O
SMILES (Isomeric) CC1C(C(C(C(O1)OC2C(C(OC(C2OC(=O)C=CC3=CC(=C(C=C3)O)OC)COC4C(C(C(C(O4)CO)O)O)O)OCCC5=CC(=C(C=C5)OC)O)O)OC6C(C(C(CO6)O)O)O)O)O
InChI InChI=1S/C42H58O24/c1-17-28(48)32(52)38(66-40-33(53)29(49)22(46)15-59-40)42(61-17)65-37-35(55)41(58-11-10-19-5-8-23(56-2)21(45)12-19)63-26(16-60-39-34(54)31(51)30(50)25(14-43)62-39)36(37)64-27(47)9-6-18-4-7-20(44)24(13-18)57-3/h4-9,12-13,17,22,25-26,28-46,48-55H,10-11,14-16H2,1-3H3
InChI Key HHUJWIFTKLKKSE-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C42H58O24
Molecular Weight 946.90 g/mol
Exact Mass 946.33180271 g/mol
Topological Polar Surface Area (TPSA) 361.00 Ų
XlogP -3.00
Atomic LogP (AlogP) -4.12
H-Bond Acceptor 24
H-Bond Donor 12
Rotatable Bonds 17

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of [4-[4,5-Dihydroxy-6-methyl-3-(3,4,5-trihydroxyoxan-2-yl)oxyoxan-2-yl]oxy-5-hydroxy-6-[2-(3-hydroxy-4-methoxyphenyl)ethoxy]-2-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-3-yl] 3-(4-hydroxy-3-methoxyphenyl)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 - 0.7145 71.45%
Caco-2 - 0.8858 88.58%
Blood Brain Barrier - 0.6750 67.50%
Human oral bioavailability - 0.8857 88.57%
Subcellular localzation Mitochondria 0.6426 64.26%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8512 85.12%
OATP1B3 inhibitior + 0.9478 94.78%
MATE1 inhibitior - 0.8800 88.00%
OCT2 inhibitior - 0.8750 87.50%
BSEP inhibitior + 0.8399 83.99%
P-glycoprotein inhibitior + 0.6699 66.99%
P-glycoprotein substrate + 0.6733 67.33%
CYP3A4 substrate + 0.7080 70.80%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8621 86.21%
CYP3A4 inhibition - 0.9032 90.32%
CYP2C9 inhibition - 0.8865 88.65%
CYP2C19 inhibition - 0.9329 93.29%
CYP2D6 inhibition - 0.9092 90.92%
CYP1A2 inhibition - 0.9128 91.28%
CYP2C8 inhibition + 0.8082 80.82%
CYP inhibitory promiscuity - 0.8857 88.57%
UGT catelyzed + 0.9000 90.00%
Carcinogenicity (binary) - 0.9400 94.00%
Carcinogenicity (trinary) Non-required 0.6961 69.61%
Eye corrosion - 0.9910 99.10%
Eye irritation - 0.9104 91.04%
Skin irritation - 0.8331 83.31%
Skin corrosion - 0.9555 95.55%
Ames mutagenesis - 0.6000 60.00%
Human Ether-a-go-go-Related Gene inhibition + 0.7733 77.33%
Micronuclear - 0.6667 66.67%
Hepatotoxicity - 0.8875 88.75%
skin sensitisation - 0.8700 87.00%
Respiratory toxicity - 0.5556 55.56%
Reproductive toxicity + 0.6556 65.56%
Mitochondrial toxicity - 0.6000 60.00%
Nephrotoxicity - 0.9868 98.68%
Acute Oral Toxicity (c) III 0.7815 78.15%
Estrogen receptor binding + 0.8312 83.12%
Androgen receptor binding - 0.6794 67.94%
Thyroid receptor binding + 0.5813 58.13%
Glucocorticoid receptor binding + 0.6693 66.93%
Aromatase binding + 0.5234 52.34%
PPAR gamma + 0.7454 74.54%
Honey bee toxicity - 0.6608 66.08%
Biodegradation - 0.7500 75.00%
Crustacea aquatic toxicity - 0.5400 54.00%
Fish aquatic toxicity - 0.3739 37.39%

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 99.71% 91.11%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 98.73% 96.09%
CHEMBL1293249 Q13887 Kruppel-like factor 5 98.44% 86.33%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 97.19% 96.00%
CHEMBL1951 P21397 Monoamine oxidase A 95.79% 91.49%
CHEMBL1806 P11388 DNA topoisomerase II alpha 95.14% 89.00%
CHEMBL3060 Q9Y345 Glycine transporter 2 93.61% 99.17%
CHEMBL3194 P02766 Transthyretin 93.44% 90.71%
CHEMBL4016 P42262 Glutamate receptor ionotropic, AMPA 2 93.39% 86.92%
CHEMBL3714130 P46095 G-protein coupled receptor 6 90.12% 97.36%
CHEMBL2581 P07339 Cathepsin D 90.06% 98.95%
CHEMBL3137262 O60341 LSD1/CoREST complex 87.86% 97.09%
CHEMBL4208 P20618 Proteasome component C5 87.27% 90.00%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 85.97% 94.45%
CHEMBL3401 O75469 Pregnane X receptor 85.82% 94.73%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 84.27% 95.56%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 84.16% 94.00%
CHEMBL241 Q14432 Phosphodiesterase 3A 83.30% 92.94%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 83.19% 95.89%
CHEMBL5608 Q16288 NT-3 growth factor receptor 81.46% 95.89%

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.
Marrubium velutinum

Cross-Links

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PubChem 75026524
LOTUS LTS0149723
wikiData Q105028586