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[2-[[3,4-Dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxymethyl]-5-hydroxy-6-[2-(4-hydroxy-3-methoxyphenyl)ethoxy]-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 54a1086f-3d4b-42bf-877a-d8c839d15eb4
Taxonomy Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > Oligosaccharides
IUPAC Name [2-[[3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxymethyl]-5-hydroxy-6-[2-(4-hydroxy-3-methoxyphenyl)ethoxy]-4-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-3-yl] 3-(3,4-dihydroxyphenyl)prop-2-enoate
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C35H46O19/c1-16-25(41)26(42)27(43)33(51-16)54-30-28(44)32(48-10-9-18-4-7-20(38)22(12-18)47-2)52-23(13-49-34-31(45)35(46,14-36)15-50-34)29(30)53-24(40)8-5-17-3-6-19(37)21(39)11-17/h3-8,11-12,16,23,25-34,36-39,41-46H,9-10,13-15H2,1-2H3
InChI Key RXDDCGCFNNKGCJ-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C35H46O19
Molecular Weight 770.70 g/mol
Exact Mass 770.26332923 g/mol
Topological Polar Surface Area (TPSA) 293.00 Ų
XlogP -1.40
Atomic LogP (AlogP) -2.25
H-Bond Acceptor 19
H-Bond Donor 10
Rotatable Bonds 14

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of [2-[[3,4-Dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxymethyl]-5-hydroxy-6-[2-(4-hydroxy-3-methoxyphenyl)ethoxy]-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 - 0.5132 51.32%
Caco-2 - 0.8958 89.58%
Blood Brain Barrier - 0.6500 65.00%
Human oral bioavailability - 0.8857 88.57%
Subcellular localzation Mitochondria 0.7916 79.16%
OATP2B1 inhibitior - 0.8649 86.49%
OATP1B1 inhibitior + 0.8636 86.36%
OATP1B3 inhibitior + 0.9520 95.20%
MATE1 inhibitior - 0.8400 84.00%
OCT2 inhibitior - 0.8500 85.00%
BSEP inhibitior + 0.8279 82.79%
P-glycoprotein inhibitior + 0.6148 61.48%
P-glycoprotein substrate + 0.6658 66.58%
CYP3A4 substrate + 0.7177 71.77%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8648 86.48%
CYP3A4 inhibition - 0.8912 89.12%
CYP2C9 inhibition - 0.8541 85.41%
CYP2C19 inhibition - 0.8535 85.35%
CYP2D6 inhibition - 0.8923 89.23%
CYP1A2 inhibition - 0.8687 86.87%
CYP2C8 inhibition + 0.8412 84.12%
CYP inhibitory promiscuity - 0.8395 83.95%
UGT catelyzed + 0.7362 73.62%
Carcinogenicity (binary) - 0.9400 94.00%
Carcinogenicity (trinary) Non-required 0.6320 63.20%
Eye corrosion - 0.9910 99.10%
Eye irritation - 0.9190 91.90%
Skin irritation - 0.8102 81.02%
Skin corrosion - 0.9450 94.50%
Ames mutagenesis - 0.6800 68.00%
Human Ether-a-go-go-Related Gene inhibition + 0.7754 77.54%
Micronuclear - 0.6826 68.26%
Hepatotoxicity - 0.7500 75.00%
skin sensitisation - 0.8285 82.85%
Respiratory toxicity + 0.5778 57.78%
Reproductive toxicity + 0.8000 80.00%
Mitochondrial toxicity - 0.5125 51.25%
Nephrotoxicity - 0.9563 95.63%
Acute Oral Toxicity (c) III 0.5832 58.32%
Estrogen receptor binding + 0.8219 82.19%
Androgen receptor binding - 0.5825 58.25%
Thyroid receptor binding + 0.5530 55.30%
Glucocorticoid receptor binding + 0.6663 66.63%
Aromatase binding + 0.5311 53.11%
PPAR gamma + 0.7424 74.24%
Honey bee toxicity - 0.6646 66.46%
Biodegradation - 0.7750 77.50%
Crustacea aquatic toxicity + 0.5100 51.00%
Fish aquatic toxicity + 0.8061 80.61%

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 99.91% 91.11%
CHEMBL1293249 Q13887 Kruppel-like factor 5 98.55% 86.33%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 96.54% 96.09%
CHEMBL1806 P11388 DNA topoisomerase II alpha 96.50% 89.00%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 95.52% 96.00%
CHEMBL226 P30542 Adenosine A1 receptor 93.81% 95.93%
CHEMBL3714130 P46095 G-protein coupled receptor 6 93.64% 97.36%
CHEMBL3060 Q9Y345 Glycine transporter 2 91.82% 99.17%
CHEMBL4016 P42262 Glutamate receptor ionotropic, AMPA 2 91.81% 86.92%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 91.61% 94.45%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 91.17% 95.56%
CHEMBL241 Q14432 Phosphodiesterase 3A 89.67% 92.94%
CHEMBL2581 P07339 Cathepsin D 89.38% 98.95%
CHEMBL3137262 O60341 LSD1/CoREST complex 87.31% 97.09%
CHEMBL5469 Q14289 Protein tyrosine kinase 2 beta 86.50% 91.03%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 86.02% 92.62%
CHEMBL5608 Q16288 NT-3 growth factor receptor 85.99% 95.89%
CHEMBL4581 P52732 Kinesin-like protein 1 84.77% 93.18%
CHEMBL4208 P20618 Proteasome component C5 84.72% 90.00%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 84.04% 95.89%
CHEMBL2085 P14174 Macrophage migration inhibitory factor 82.55% 80.78%
CHEMBL3194 P02766 Transthyretin 82.43% 90.71%
CHEMBL1951 P21397 Monoamine oxidase A 82.37% 91.49%
CHEMBL2111367 P27986 PI3-kinase p110-alpha/p85-alpha 81.81% 94.33%
CHEMBL5163 Q9NY46 Sodium channel protein type III alpha subunit 81.31% 96.90%

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.
Phlomoides rotata

Cross-Links

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PubChem 162905800
LOTUS LTS0198383
wikiData Q105246942