PlantaeDB Logo
Login Sign-up

[5-[3,4-Dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy-3-hydroxy-6-[2-(3-hydroxy-4-methoxyphenyl)ethoxy]-4-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]methyl 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

Top
Internal ID 859e6e5c-7014-44b3-b1c0-8bcb21fca3e4
Taxonomy Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > Oligosaccharides
IUPAC Name [5-[3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy-3-hydroxy-6-[2-(3-hydroxy-4-methoxyphenyl)ethoxy]-4-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]methyl 3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate
SMILES (Canonical) CC1C(C(C(C(O1)OC2C(C(OC(C2OC3C(C(CO3)(CO)O)O)OCCC4=CC(=C(C=C4)OC)O)COC(=O)C=CC5=CC(=C(C=C5)O)OC)O)O)O)O
SMILES (Isomeric) CC1C(C(C(C(O1)OC2C(C(OC(C2OC3C(C(CO3)(CO)O)O)OCCC4=CC(=C(C=C4)OC)O)COC(=O)C=CC5=CC(=C(C=C5)O)OC)O)O)O)O
InChI InChI=1S/C36H48O19/c1-17-26(41)28(43)29(44)33(52-17)54-30-27(42)24(14-50-25(40)9-6-18-4-7-20(38)23(13-18)48-3)53-34(31(30)55-35-32(45)36(46,15-37)16-51-35)49-11-10-19-5-8-22(47-2)21(39)12-19/h4-9,12-13,17,24,26-35,37-39,41-46H,10-11,14-16H2,1-3H3
InChI Key YIODOMNHBIXYJA-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

Top
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

Top
There are no found synonyms.

2D Structure

Top
2D Structure of [5-[3,4-Dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy-3-hydroxy-6-[2-(3-hydroxy-4-methoxyphenyl)ethoxy]-4-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]methyl 3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate

3D Structure

Top

ADMET Properties (via admetSAR 2)

Top
Target Value Probability (raw) Probability (%)
Human Intestinal Absorption - 0.5430 54.30%
Caco-2 - 0.8913 89.13%
Blood Brain Barrier - 0.6750 67.50%
Human oral bioavailability - 0.8143 81.43%
Subcellular localzation Mitochondria 0.7294 72.94%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8717 87.17%
OATP1B3 inhibitior + 0.9501 95.01%
MATE1 inhibitior - 0.9200 92.00%
OCT2 inhibitior - 0.8750 87.50%
BSEP inhibitior + 0.9101 91.01%
P-glycoprotein inhibitior + 0.6669 66.69%
P-glycoprotein substrate + 0.6433 64.33%
CYP3A4 substrate + 0.7112 71.12%
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 + 0.8264 82.64%
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 - 0.9192 91.92%
Skin irritation - 0.8043 80.43%
Skin corrosion - 0.9406 94.06%
Ames mutagenesis - 0.6300 63.00%
Human Ether-a-go-go-Related Gene inhibition + 0.7067 70.67%
Micronuclear - 0.6367 63.67%
Hepatotoxicity - 0.7625 76.25%
skin sensitisation - 0.8375 83.75%
Respiratory toxicity - 0.5111 51.11%
Reproductive toxicity + 0.7778 77.78%
Mitochondrial toxicity + 0.5125 51.25%
Nephrotoxicity - 0.9403 94.03%
Acute Oral Toxicity (c) III 0.6232 62.32%
Estrogen receptor binding + 0.8139 81.39%
Androgen receptor binding + 0.5236 52.36%
Thyroid receptor binding + 0.5638 56.38%
Glucocorticoid receptor binding + 0.6960 69.60%
Aromatase binding + 0.5602 56.02%
PPAR gamma + 0.7503 75.03%
Honey bee toxicity - 0.6955 69.55%
Biodegradation - 0.7750 77.50%
Crustacea aquatic toxicity + 0.5700 57.00%
Fish aquatic toxicity + 0.7034 70.34%

Targets

Top

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 99.50% 91.11%
CHEMBL1293249 Q13887 Kruppel-like factor 5 98.90% 86.33%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 97.10% 96.00%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 96.87% 96.09%
CHEMBL1806 P11388 DNA topoisomerase II alpha 96.61% 89.00%
CHEMBL1951 P21397 Monoamine oxidase A 96.14% 91.49%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 92.95% 95.56%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 91.96% 94.45%
CHEMBL241 Q14432 Phosphodiesterase 3A 90.52% 92.94%
CHEMBL3060 Q9Y345 Glycine transporter 2 90.48% 99.17%
CHEMBL4016 P42262 Glutamate receptor ionotropic, AMPA 2 90.46% 86.92%
CHEMBL226 P30542 Adenosine A1 receptor 89.86% 95.93%
CHEMBL3137262 O60341 LSD1/CoREST complex 89.48% 97.09%
CHEMBL3194 P02766 Transthyretin 89.36% 90.71%
CHEMBL5608 Q16288 NT-3 growth factor receptor 89.27% 95.89%
CHEMBL4302 P08183 P-glycoprotein 1 88.75% 92.98%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 86.23% 90.71%
CHEMBL4208 P20618 Proteasome component C5 86.22% 90.00%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 83.77% 94.00%
CHEMBL335 P18031 Protein-tyrosine phosphatase 1B 83.67% 95.17%
CHEMBL5163 Q9NY46 Sodium channel protein type III alpha subunit 83.16% 96.90%
CHEMBL3714130 P46095 G-protein coupled receptor 6 82.68% 97.36%
CHEMBL2111367 P27986 PI3-kinase p110-alpha/p85-alpha 82.20% 94.33%
CHEMBL2243 O00519 Anandamide amidohydrolase 81.90% 97.53%
CHEMBL2581 P07339 Cathepsin D 81.75% 98.95%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 81.31% 95.89%
CHEMBL4793 Q86TI2 Dipeptidyl peptidase IX 80.93% 96.95%
CHEMBL340 P08684 Cytochrome P450 3A4 80.74% 91.19%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 80.37% 92.62%

Plants that contains it

Top
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

Top
PubChem 162992978
LOTUS LTS0117991
wikiData Q105348934