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[4-[5-[3,4-Dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy-3,4-dihydroxy-6-methyloxan-2-yl]oxy-5-hydroxy-6-[2-(3-hydroxy-4-methoxyphenyl)ethoxy]-2-(hydroxymethyl)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 5428e887-e2b2-417d-9fe5-0c5a99fc2575
Taxonomy Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > Oligosaccharides
IUPAC Name [4-[5-[3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy-3,4-dihydroxy-6-methyloxan-2-yl]oxy-5-hydroxy-6-[2-(3-hydroxy-4-methoxyphenyl)ethoxy]-2-(hydroxymethyl)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)CO)OCCC4=CC(=C(C=C4)OC)O)O)O)O)OC5C(C(CO5)(CO)O)O
SMILES (Isomeric) CC1C(C(C(C(O1)OC2C(C(OC(C2OC(=O)C=CC3=CC(=C(C=C3)O)OC)CO)OCCC4=CC(=C(C=C4)OC)O)O)O)O)OC5C(C(CO5)(CO)O)O
InChI InChI=1S/C36H48O19/c1-17-29(54-35-32(45)36(46,15-38)16-50-35)26(42)27(43)34(51-17)55-31-28(44)33(49-11-10-19-5-8-22(47-2)21(40)12-19)52-24(14-37)30(31)53-25(41)9-6-18-4-7-20(39)23(13-18)48-3/h4-9,12-13,17,24,26-35,37-40,42-46H,10-11,14-16H2,1-3H3
InChI Key VAKFQUUZNDZEHP-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C36H48O19
Molecular Weight 784.80 g/mol
Exact Mass 784.27897930 g/mol
Topological Polar Surface Area (TPSA) 282.00 Ų
XlogP -1.10
Atomic LogP (AlogP) -1.94
H-Bond Acceptor 19
H-Bond Donor 9
Rotatable Bonds 15

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of [4-[5-[3,4-Dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy-3,4-dihydroxy-6-methyloxan-2-yl]oxy-5-hydroxy-6-[2-(3-hydroxy-4-methoxyphenyl)ethoxy]-2-(hydroxymethyl)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 - 0.5430 54.30%
Caco-2 - 0.8874 88.74%
Blood Brain Barrier - 0.6750 67.50%
Human oral bioavailability - 0.8571 85.71%
Subcellular localzation Mitochondria 0.7294 72.94%
OATP2B1 inhibitior - 0.8621 86.21%
OATP1B1 inhibitior + 0.8702 87.02%
OATP1B3 inhibitior + 0.9501 95.01%
MATE1 inhibitior - 0.9200 92.00%
OCT2 inhibitior - 0.8750 87.50%
BSEP inhibitior + 0.6301 63.01%
P-glycoprotein inhibitior + 0.6756 67.56%
P-glycoprotein substrate + 0.6454 64.54%
CYP3A4 substrate + 0.7148 71.48%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8663 86.63%
CYP3A4 inhibition - 0.8674 86.74%
CYP2C9 inhibition - 0.8259 82.59%
CYP2C19 inhibition - 0.8676 86.76%
CYP2D6 inhibition - 0.9053 90.53%
CYP1A2 inhibition - 0.8683 86.83%
CYP2C8 inhibition + 0.8176 81.76%
CYP inhibitory promiscuity - 0.7620 76.20%
UGT catelyzed + 0.7000 70.00%
Carcinogenicity (binary) - 0.9500 95.00%
Carcinogenicity (trinary) Non-required 0.5733 57.33%
Eye corrosion - 0.9903 99.03%
Eye irritation - 0.9163 91.63%
Skin irritation - 0.8043 80.43%
Skin corrosion - 0.9406 94.06%
Ames mutagenesis - 0.6100 61.00%
Human Ether-a-go-go-Related Gene inhibition + 0.7867 78.67%
Micronuclear - 0.6367 63.67%
Hepatotoxicity - 0.6875 68.75%
skin sensitisation - 0.8375 83.75%
Respiratory toxicity + 0.5778 57.78%
Reproductive toxicity + 0.7778 77.78%
Mitochondrial toxicity + 0.5125 51.25%
Nephrotoxicity - 0.9119 91.19%
Acute Oral Toxicity (c) III 0.6232 62.32%
Estrogen receptor binding + 0.8239 82.39%
Androgen receptor binding - 0.5070 50.70%
Thyroid receptor binding + 0.5825 58.25%
Glucocorticoid receptor binding + 0.6743 67.43%
Aromatase binding + 0.5499 54.99%
PPAR gamma + 0.7528 75.28%
Honey bee toxicity - 0.6585 65.85%
Biodegradation - 0.7000 70.00%
Crustacea aquatic toxicity + 0.5200 52.00%
Fish aquatic toxicity + 0.7034 70.34%

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 99.70% 91.11%
CHEMBL1293249 Q13887 Kruppel-like factor 5 98.44% 86.33%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 96.70% 96.00%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 96.33% 96.09%
CHEMBL1806 P11388 DNA topoisomerase II alpha 96.25% 89.00%
CHEMBL4302 P08183 P-glycoprotein 1 94.18% 92.98%
CHEMBL4016 P42262 Glutamate receptor ionotropic, AMPA 2 93.50% 86.92%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 92.72% 95.56%
CHEMBL241 Q14432 Phosphodiesterase 3A 90.76% 92.94%
CHEMBL3060 Q9Y345 Glycine transporter 2 90.49% 99.17%
CHEMBL3194 P02766 Transthyretin 90.39% 90.71%
CHEMBL3137262 O60341 LSD1/CoREST complex 89.40% 97.09%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 88.66% 94.45%
CHEMBL3714130 P46095 G-protein coupled receptor 6 87.78% 97.36%
CHEMBL5608 Q16288 NT-3 growth factor receptor 87.01% 95.89%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 86.35% 94.00%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 85.52% 95.89%
CHEMBL2581 P07339 Cathepsin D 85.32% 98.95%
CHEMBL4208 P20618 Proteasome component C5 84.19% 90.00%
CHEMBL340 P08684 Cytochrome P450 3A4 83.59% 91.19%
CHEMBL1966 Q02127 Dihydroorotate dehydrogenase 82.21% 96.09%
CHEMBL2111367 P27986 PI3-kinase p110-alpha/p85-alpha 81.91% 94.33%
CHEMBL226 P30542 Adenosine A1 receptor 81.34% 95.93%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 80.36% 92.62%
CHEMBL3401 O75469 Pregnane X receptor 80.30% 94.73%

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.
Phlomis brunneogaleata

Cross-Links

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PubChem 163020480
LOTUS LTS0008041
wikiData Q105282799