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[5-Hydroxy-6-[2-(3-hydroxy-4-methoxyphenyl)ethoxy]-4-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy-2-[(3,4,5-trihydroxyoxan-2-yl)methyl]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 52572dab-5012-4e30-8b0f-a385b5b6a595
Taxonomy Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > Oligosaccharides
IUPAC Name [5-hydroxy-6-[2-(3-hydroxy-4-methoxyphenyl)ethoxy]-4-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy-2-[(3,4,5-trihydroxyoxan-2-yl)methyl]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)CC4C(C(C(CO4)O)O)O)OCCC5=CC(=C(C=C5)OC)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)CC4C(C(C(CO4)O)O)O)OCCC5=CC(=C(C=C5)OC)O)O)O)O)O
InChI InChI=1S/C36H48O18/c1-16-27(41)30(44)31(45)36(51-16)54-34-32(46)35(49-11-10-18-5-8-22(47-2)20(38)12-18)52-25(14-24-29(43)28(42)21(39)15-50-24)33(34)53-26(40)9-6-17-4-7-19(37)23(13-17)48-3/h4-9,12-13,16,21,24-25,27-39,41-46H,10-11,14-15H2,1-3H3
InChI Key LYZCFNXBZZIFFR-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C36H48O18
Molecular Weight 768.80 g/mol
Exact Mass 768.28406468 g/mol
Topological Polar Surface Area (TPSA) 273.00 Ų
XlogP -1.00
Atomic LogP (AlogP) -1.53
H-Bond Acceptor 18
H-Bond Donor 9
Rotatable Bonds 13

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of [5-Hydroxy-6-[2-(3-hydroxy-4-methoxyphenyl)ethoxy]-4-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy-2-[(3,4,5-trihydroxyoxan-2-yl)methyl]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 - 0.6706 67.06%
Caco-2 - 0.8952 89.52%
Blood Brain Barrier - 0.7000 70.00%
Human oral bioavailability - 0.8286 82.86%
Subcellular localzation Mitochondria 0.7379 73.79%
OATP2B1 inhibitior - 0.8653 86.53%
OATP1B1 inhibitior + 0.8583 85.83%
OATP1B3 inhibitior + 0.9261 92.61%
MATE1 inhibitior - 0.9000 90.00%
OCT2 inhibitior - 0.8000 80.00%
BSEP inhibitior + 0.8084 80.84%
P-glycoprotein inhibitior + 0.5998 59.98%
P-glycoprotein substrate + 0.6458 64.58%
CYP3A4 substrate + 0.6949 69.49%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8631 86.31%
CYP3A4 inhibition - 0.8572 85.72%
CYP2C9 inhibition - 0.8956 89.56%
CYP2C19 inhibition - 0.8784 87.84%
CYP2D6 inhibition - 0.8834 88.34%
CYP1A2 inhibition - 0.8830 88.30%
CYP2C8 inhibition + 0.8003 80.03%
CYP inhibitory promiscuity - 0.8736 87.36%
UGT catelyzed + 0.8000 80.00%
Carcinogenicity (binary) - 0.9400 94.00%
Carcinogenicity (trinary) Non-required 0.6479 64.79%
Eye corrosion - 0.9906 99.06%
Eye irritation - 0.9199 91.99%
Skin irritation - 0.8396 83.96%
Skin corrosion - 0.9564 95.64%
Ames mutagenesis - 0.5900 59.00%
Human Ether-a-go-go-Related Gene inhibition + 0.7146 71.46%
Micronuclear - 0.6841 68.41%
Hepatotoxicity - 0.8500 85.00%
skin sensitisation - 0.8687 86.87%
Respiratory toxicity + 0.5222 52.22%
Reproductive toxicity + 0.6889 68.89%
Mitochondrial toxicity - 0.5250 52.50%
Nephrotoxicity - 0.9925 99.25%
Acute Oral Toxicity (c) III 0.7581 75.81%
Estrogen receptor binding + 0.8288 82.88%
Androgen receptor binding - 0.6689 66.89%
Thyroid receptor binding + 0.5609 56.09%
Glucocorticoid receptor binding + 0.6710 67.10%
Aromatase binding - 0.5000 50.00%
PPAR gamma + 0.7243 72.43%
Honey bee toxicity - 0.6871 68.71%
Biodegradation - 0.7500 75.00%
Crustacea aquatic toxicity - 0.5000 50.00%
Fish aquatic toxicity + 0.8782 87.82%

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 98.70% 96.09%
CHEMBL1293249 Q13887 Kruppel-like factor 5 98.35% 86.33%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 96.11% 96.00%
CHEMBL1806 P11388 DNA topoisomerase II alpha 95.30% 89.00%
CHEMBL3060 Q9Y345 Glycine transporter 2 92.84% 99.17%
CHEMBL1951 P21397 Monoamine oxidase A 92.62% 91.49%
CHEMBL3194 P02766 Transthyretin 92.05% 90.71%
CHEMBL2581 P07339 Cathepsin D 89.18% 98.95%
CHEMBL2179 P04062 Beta-glucocerebrosidase 87.17% 85.31%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 85.59% 90.71%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 85.56% 95.56%
CHEMBL3401 O75469 Pregnane X receptor 85.33% 94.73%
CHEMBL3714130 P46095 G-protein coupled receptor 6 85.08% 97.36%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 84.98% 94.45%
CHEMBL4208 P20618 Proteasome component C5 84.95% 90.00%
CHEMBL4016 P42262 Glutamate receptor ionotropic, AMPA 2 84.57% 86.92%
CHEMBL5608 Q16288 NT-3 growth factor receptor 83.60% 95.89%
CHEMBL3091268 Q92753 Nuclear receptor ROR-beta 82.67% 95.50%
CHEMBL241 Q14432 Phosphodiesterase 3A 82.50% 92.94%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 82.48% 94.00%
CHEMBL4302 P08183 P-glycoprotein 1 82.42% 92.98%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 82.07% 95.89%
CHEMBL3137262 O60341 LSD1/CoREST complex 81.68% 97.09%
CHEMBL1163125 O60885 Bromodomain-containing protein 4 81.32% 97.31%

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.
Verbascum spinosum

Cross-Links

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PubChem 162846315
LOTUS LTS0115504
wikiData Q105159691