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[(2R,3R,4R,5R,6R)-4-[(2S,3R,4R,5R,6S)-4,5-dihydroxy-6-methyl-3-[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-6-[2-(3,4-dihydroxyphenyl)ethoxy]-5-hydroxy-2-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-3-yl] (E)-3-(3,4-dihydroxyphenyl)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 9b35eca9-8544-412f-a8c3-13320aa9adca
Taxonomy Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > Oligosaccharides
IUPAC Name [(2R,3R,4R,5R,6R)-4-[(2S,3R,4R,5R,6S)-4,5-dihydroxy-6-methyl-3-[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-6-[2-(3,4-dihydroxyphenyl)ethoxy]-5-hydroxy-2-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-3-yl] (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate
SMILES (Canonical) CC1C(C(C(C(O1)OC2C(C(OC(C2OC(=O)C=CC3=CC(=C(C=C3)O)O)COC4C(C(C(C(O4)CO)O)O)O)OCCC5=CC(=C(C=C5)O)O)O)OC6C(C(C(CO6)O)O)O)O)O
SMILES (Isomeric) C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2[C@H]([C@@H](O[C@@H]([C@H]2OC(=O)/C=C/C3=CC(=C(C=C3)O)O)CO[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)OCCC5=CC(=C(C=C5)O)O)O)O[C@H]6[C@@H]([C@H]([C@H](CO6)O)O)O)O)O
InChI InChI=1S/C40H54O24/c1-15-26(48)30(52)36(64-38-31(53)27(49)22(46)13-57-38)40(59-15)63-35-33(55)39(56-9-8-17-3-6-19(43)21(45)11-17)61-24(14-58-37-32(54)29(51)28(50)23(12-41)60-37)34(35)62-25(47)7-4-16-2-5-18(42)20(44)10-16/h2-7,10-11,15,22-24,26-46,48-55H,8-9,12-14H2,1H3/b7-4+/t15-,22-,23+,24+,26-,27-,28+,29-,30+,31+,32+,33+,34+,35+,36+,37+,38-,39+,40-/m0/s1
InChI Key SZACDOIDSPMWRE-SEAGDCMCSA-N
Popularity 1 reference in papers

Physical and Chemical Properties

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Molecular Formula C40H54O24
Molecular Weight 918.80 g/mol
Exact Mass 918.30050258 g/mol
Topological Polar Surface Area (TPSA) 383.00 Ų
XlogP -3.60
Atomic LogP (AlogP) -4.73
H-Bond Acceptor 24
H-Bond Donor 14
Rotatable Bonds 15

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of [(2R,3R,4R,5R,6R)-4-[(2S,3R,4R,5R,6S)-4,5-dihydroxy-6-methyl-3-[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-6-[2-(3,4-dihydroxyphenyl)ethoxy]-5-hydroxy-2-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-3-yl] (E)-3-(3,4-dihydroxyphenyl)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 - 0.7025 70.25%
Caco-2 - 0.8925 89.25%
Blood Brain Barrier - 0.6250 62.50%
Human oral bioavailability - 0.9143 91.43%
Subcellular localzation Mitochondria 0.7309 73.09%
OATP2B1 inhibitior - 0.8616 86.16%
OATP1B1 inhibitior + 0.8534 85.34%
OATP1B3 inhibitior + 0.9547 95.47%
MATE1 inhibitior - 0.7800 78.00%
OCT2 inhibitior - 0.9000 90.00%
BSEP inhibitior + 0.8668 86.68%
P-glycoprotein inhibitior + 0.6096 60.96%
P-glycoprotein substrate + 0.5788 57.88%
CYP3A4 substrate + 0.6980 69.80%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8696 86.96%
CYP3A4 inhibition - 0.9168 91.68%
CYP2C9 inhibition - 0.8684 86.84%
CYP2C19 inhibition - 0.9206 92.06%
CYP2D6 inhibition - 0.9026 90.26%
CYP1A2 inhibition - 0.8912 89.12%
CYP2C8 inhibition + 0.7280 72.80%
CYP inhibitory promiscuity - 0.8468 84.68%
UGT catelyzed + 0.9000 90.00%
Carcinogenicity (binary) - 0.9300 93.00%
Carcinogenicity (trinary) Non-required 0.6875 68.75%
Eye corrosion - 0.9932 99.32%
Eye irritation - 0.9102 91.02%
Skin irritation - 0.8244 82.44%
Skin corrosion - 0.9526 95.26%
Ames mutagenesis - 0.5200 52.00%
Human Ether-a-go-go-Related Gene inhibition + 0.7842 78.42%
Micronuclear - 0.6567 65.67%
Hepatotoxicity - 0.9125 91.25%
skin sensitisation - 0.8397 83.97%
Respiratory toxicity - 0.5556 55.56%
Reproductive toxicity + 0.6444 64.44%
Mitochondrial toxicity - 0.6250 62.50%
Nephrotoxicity - 0.9850 98.50%
Acute Oral Toxicity (c) III 0.7951 79.51%
Estrogen receptor binding + 0.8230 82.30%
Androgen receptor binding - 0.7945 79.45%
Thyroid receptor binding + 0.5206 52.06%
Glucocorticoid receptor binding + 0.5482 54.82%
Aromatase binding + 0.5266 52.66%
PPAR gamma + 0.7381 73.81%
Honey bee toxicity - 0.6577 65.77%
Biodegradation - 0.7250 72.50%
Crustacea aquatic toxicity - 0.5500 55.00%
Fish aquatic toxicity + 0.7225 72.25%

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 99.87% 91.11%
CHEMBL1951 P21397 Monoamine oxidase A 98.95% 91.49%
CHEMBL1293249 Q13887 Kruppel-like factor 5 97.60% 86.33%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 96.89% 96.09%
CHEMBL1806 P11388 DNA topoisomerase II alpha 95.15% 89.00%
CHEMBL2581 P07339 Cathepsin D 94.74% 98.95%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 94.57% 96.00%
CHEMBL4016 P42262 Glutamate receptor ionotropic, AMPA 2 92.76% 86.92%
CHEMBL226 P30542 Adenosine A1 receptor 92.11% 95.93%
CHEMBL3714130 P46095 G-protein coupled receptor 6 91.59% 97.36%
CHEMBL3401 O75469 Pregnane X receptor 91.33% 94.73%
CHEMBL3060 Q9Y345 Glycine transporter 2 91.13% 99.17%
CHEMBL3194 P02766 Transthyretin 89.95% 90.71%
CHEMBL3137262 O60341 LSD1/CoREST complex 89.46% 97.09%
CHEMBL4208 P20618 Proteasome component C5 87.23% 90.00%
CHEMBL2085 P14174 Macrophage migration inhibitory factor 85.38% 80.78%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 85.19% 94.45%
CHEMBL3004 P33527 Multidrug resistance-associated protein 1 84.48% 96.37%

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 21576515
LOTUS LTS0203577
wikiData Q105263909