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[4-[4,5-Dihydroxy-6-methyl-3-(3,4,5-trihydroxyoxan-2-yl)oxyoxan-2-yl]oxy-6-[2-(3,4-dihydroxyphenyl)ethoxy]-5-hydroxy-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 354381ba-f685-4e48-ad34-70f936379b22
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-6-[2-(3,4-dihydroxyphenyl)ethoxy]-5-hydroxy-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)O)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)O)O)O)OC6C(C(C(CO6)O)O)O)O)O
InChI InChI=1S/C41H56O24/c1-16-27(48)31(52)37(65-39-32(53)28(49)22(46)14-58-39)41(60-16)64-36-34(55)40(57-10-9-18-3-6-19(43)21(45)11-18)62-25(15-59-38-33(54)30(51)29(50)24(13-42)61-38)35(36)63-26(47)8-5-17-4-7-20(44)23(12-17)56-2/h3-8,11-12,16,22,24-25,27-46,48-55H,9-10,13-15H2,1-2H3
InChI Key QFUYJSDAALMTEV-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C41H56O24
Molecular Weight 932.90 g/mol
Exact Mass 932.31615265 g/mol
Topological Polar Surface Area (TPSA) 372.00 Ų
XlogP -3.30
Atomic LogP (AlogP) -4.43
H-Bond Acceptor 24
H-Bond Donor 13
Rotatable Bonds 16

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-6-[2-(3,4-dihydroxyphenyl)ethoxy]-5-hydroxy-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 - 0.7133 71.33%
Caco-2 - 0.8901 89.01%
Blood Brain Barrier - 0.6750 67.50%
Human oral bioavailability - 0.8857 88.57%
Subcellular localzation Mitochondria 0.6570 65.70%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8479 84.79%
OATP1B3 inhibitior + 0.9594 95.94%
MATE1 inhibitior - 0.8000 80.00%
OCT2 inhibitior - 0.8750 87.50%
BSEP inhibitior + 0.8473 84.73%
P-glycoprotein inhibitior + 0.6470 64.70%
P-glycoprotein substrate + 0.6493 64.93%
CYP3A4 substrate + 0.7085 70.85%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8611 86.11%
CYP3A4 inhibition - 0.8953 89.53%
CYP2C9 inhibition - 0.8875 88.75%
CYP2C19 inhibition - 0.9237 92.37%
CYP2D6 inhibition - 0.8965 89.65%
CYP1A2 inhibition - 0.9036 90.36%
CYP2C8 inhibition + 0.7974 79.74%
CYP inhibitory promiscuity - 0.8732 87.32%
UGT catelyzed + 0.9000 90.00%
Carcinogenicity (binary) - 0.9400 94.00%
Carcinogenicity (trinary) Non-required 0.7214 72.14%
Eye corrosion - 0.9910 99.10%
Eye irritation - 0.9119 91.19%
Skin irritation - 0.8278 82.78%
Skin corrosion - 0.9525 95.25%
Ames mutagenesis - 0.5800 58.00%
Human Ether-a-go-go-Related Gene inhibition + 0.7619 76.19%
Micronuclear - 0.6467 64.67%
Hepatotoxicity - 0.8875 88.75%
skin sensitisation - 0.8589 85.89%
Respiratory toxicity - 0.5222 52.22%
Reproductive toxicity + 0.6556 65.56%
Mitochondrial toxicity - 0.6000 60.00%
Nephrotoxicity - 0.9892 98.92%
Acute Oral Toxicity (c) III 0.8056 80.56%
Estrogen receptor binding + 0.8360 83.60%
Androgen receptor binding - 0.7435 74.35%
Thyroid receptor binding + 0.5382 53.82%
Glucocorticoid receptor binding + 0.6363 63.63%
Aromatase binding + 0.5353 53.53%
PPAR gamma + 0.7492 74.92%
Honey bee toxicity - 0.6461 64.61%
Biodegradation - 0.7500 75.00%
Crustacea aquatic toxicity - 0.5100 51.00%
Fish aquatic toxicity - 0.3773 37.73%

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 99.88% 91.11%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 98.60% 96.09%
CHEMBL1293249 Q13887 Kruppel-like factor 5 98.26% 86.33%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 97.24% 96.00%
CHEMBL1806 P11388 DNA topoisomerase II alpha 95.14% 89.00%
CHEMBL1951 P21397 Monoamine oxidase A 94.47% 91.49%
CHEMBL3714130 P46095 G-protein coupled receptor 6 93.84% 97.36%
CHEMBL3060 Q9Y345 Glycine transporter 2 93.46% 99.17%
CHEMBL3194 P02766 Transthyretin 92.62% 90.71%
CHEMBL4016 P42262 Glutamate receptor ionotropic, AMPA 2 92.08% 86.92%
CHEMBL2581 P07339 Cathepsin D 90.35% 98.95%
CHEMBL4208 P20618 Proteasome component C5 88.30% 90.00%
CHEMBL3137262 O60341 LSD1/CoREST complex 87.76% 97.09%
CHEMBL3401 O75469 Pregnane X receptor 86.81% 94.73%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 86.45% 94.45%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 85.03% 95.56%
CHEMBL2085 P14174 Macrophage migration inhibitory factor 84.61% 80.78%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 83.19% 95.89%
CHEMBL226 P30542 Adenosine A1 receptor 83.12% 95.93%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 81.40% 92.62%
CHEMBL241 Q14432 Phosphodiesterase 3A 81.07% 92.94%

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 75026523
LOTUS LTS0111257
wikiData Q105219781