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[2-(Acetyloxymethyl)-6-[2-(3,4-dihydroxyphenyl)ethoxy]-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-3-yl] 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 7ac0a347-2b10-4bf6-8b0f-bda3e9159a57
Taxonomy Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > Oligosaccharides
IUPAC Name [2-(acetyloxymethyl)-6-[2-(3,4-dihydroxyphenyl)ethoxy]-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-3-yl] 3-(3,4-dihydroxyphenyl)prop-2-enoate
SMILES (Canonical) CC1C(C(C(C(O1)OC2C(C(OC(C2OC3C(C(C(C(O3)CO)O)O)O)OCCC4=CC(=C(C=C4)O)O)COC(=O)C)OC(=O)C=CC5=CC(=C(C=C5)O)O)O)O)O
SMILES (Isomeric) CC1C(C(C(C(O1)OC2C(C(OC(C2OC3C(C(C(C(O3)CO)O)O)O)OCCC4=CC(=C(C=C4)O)O)COC(=O)C)OC(=O)C=CC5=CC(=C(C=C5)O)O)O)O)O
InChI InChI=1S/C37H48O21/c1-15-26(45)28(47)30(49)35(53-15)57-33-32(56-25(44)8-5-17-3-6-19(40)21(42)11-17)24(14-52-16(2)39)55-37(51-10-9-18-4-7-20(41)22(43)12-18)34(33)58-36-31(50)29(48)27(46)23(13-38)54-36/h3-8,11-12,15,23-24,26-38,40-43,45-50H,9-10,13-14H2,1-2H3
InChI Key JRTLIBFFHBCHMZ-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C37H48O21
Molecular Weight 828.80 g/mol
Exact Mass 828.26880854 g/mol
Topological Polar Surface Area (TPSA) 331.00 Ų
XlogP -1.50
Atomic LogP (AlogP) -2.62
H-Bond Acceptor 21
H-Bond Donor 11
Rotatable Bonds 14

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of [2-(Acetyloxymethyl)-6-[2-(3,4-dihydroxyphenyl)ethoxy]-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-3-yl] 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 - 0.7264 72.64%
Caco-2 - 0.8933 89.33%
Blood Brain Barrier - 0.7000 70.00%
Human oral bioavailability - 0.8857 88.57%
Subcellular localzation Mitochondria 0.7448 74.48%
OATP2B1 inhibitior - 0.7243 72.43%
OATP1B1 inhibitior + 0.8510 85.10%
OATP1B3 inhibitior + 0.9405 94.05%
MATE1 inhibitior - 0.7800 78.00%
OCT2 inhibitior - 0.7750 77.50%
BSEP inhibitior + 0.9035 90.35%
P-glycoprotein inhibitior + 0.6181 61.81%
P-glycoprotein substrate - 0.5688 56.88%
CYP3A4 substrate + 0.6737 67.37%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8729 87.29%
CYP3A4 inhibition - 0.8650 86.50%
CYP2C9 inhibition - 0.7826 78.26%
CYP2C19 inhibition - 0.8924 89.24%
CYP2D6 inhibition - 0.9224 92.24%
CYP1A2 inhibition - 0.8504 85.04%
CYP2C8 inhibition + 0.7329 73.29%
CYP inhibitory promiscuity - 0.8528 85.28%
UGT catelyzed + 0.7000 70.00%
Carcinogenicity (binary) - 0.9400 94.00%
Carcinogenicity (trinary) Non-required 0.7536 75.36%
Eye corrosion - 0.9916 99.16%
Eye irritation - 0.9127 91.27%
Skin irritation - 0.8369 83.69%
Skin corrosion - 0.9465 94.65%
Ames mutagenesis - 0.6000 60.00%
Human Ether-a-go-go-Related Gene inhibition + 0.6885 68.85%
Micronuclear - 0.7267 72.67%
Hepatotoxicity - 0.9375 93.75%
skin sensitisation - 0.8747 87.47%
Respiratory toxicity - 0.5444 54.44%
Reproductive toxicity + 0.5667 56.67%
Mitochondrial toxicity - 0.5500 55.00%
Nephrotoxicity - 0.9273 92.73%
Acute Oral Toxicity (c) III 0.7347 73.47%
Estrogen receptor binding + 0.7980 79.80%
Androgen receptor binding - 0.7542 75.42%
Thyroid receptor binding + 0.5231 52.31%
Glucocorticoid receptor binding + 0.5541 55.41%
Aromatase binding - 0.5000 50.00%
PPAR gamma + 0.7197 71.97%
Honey bee toxicity - 0.6684 66.84%
Biodegradation - 0.7750 77.50%
Crustacea aquatic toxicity - 0.5100 51.00%
Fish aquatic toxicity + 0.9340 93.40%

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 99.65% 91.11%
CHEMBL1951 P21397 Monoamine oxidase A 99.52% 91.49%
CHEMBL1293249 Q13887 Kruppel-like factor 5 97.87% 86.33%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 96.13% 96.09%
CHEMBL1806 P11388 DNA topoisomerase II alpha 95.36% 89.00%
CHEMBL3401 O75469 Pregnane X receptor 94.98% 94.73%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 94.87% 96.00%
CHEMBL2581 P07339 Cathepsin D 93.39% 98.95%
CHEMBL3060 Q9Y345 Glycine transporter 2 93.34% 99.17%
CHEMBL3194 P02766 Transthyretin 90.23% 90.71%
CHEMBL4481 P35228 Nitric oxide synthase, inducible 88.94% 94.80%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 88.63% 94.45%
CHEMBL4016 P42262 Glutamate receptor ionotropic, AMPA 2 88.57% 86.92%
CHEMBL226 P30542 Adenosine A1 receptor 86.88% 95.93%
CHEMBL4793 Q86TI2 Dipeptidyl peptidase IX 84.77% 96.95%
CHEMBL2085 P14174 Macrophage migration inhibitory factor 84.70% 80.78%
CHEMBL3714130 P46095 G-protein coupled receptor 6 84.19% 97.36%
CHEMBL3004 P33527 Multidrug resistance-associated protein 1 83.66% 96.37%
CHEMBL4208 P20618 Proteasome component C5 81.87% 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.
Markhamia stipulata

Cross-Links

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PubChem 162985303
LOTUS LTS0015438
wikiData Q105134097