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[4-[3,4-Dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy-5-hydroxy-6-[2-(4-hydroxy-3-methoxyphenyl)ethoxy]-2-[(3,4,5-trihydroxy-6-methyloxan-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 f0c5fa44-e414-4731-9690-e621b5b905c4
Taxonomy Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > Oligosaccharides
IUPAC Name [4-[3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy-5-hydroxy-6-[2-(4-hydroxy-3-methoxyphenyl)ethoxy]-2-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxymethyl]oxan-3-yl] 3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate
SMILES (Canonical) CC1C(C(C(C(O1)OCC2C(C(C(C(O2)OCCC3=CC(=C(C=C3)O)OC)O)OC4C(C(CO4)(CO)O)O)OC(=O)C=CC5=CC(=C(C=C5)O)OC)O)O)O
SMILES (Isomeric) CC1C(C(C(C(O1)OCC2C(C(C(C(O2)OCCC3=CC(=C(C=C3)O)OC)O)OC4C(C(CO4)(CO)O)O)OC(=O)C=CC5=CC(=C(C=C5)O)OC)O)O)O
InChI InChI=1S/C36H48O19/c1-17-26(41)27(42)28(43)33(52-17)50-14-24-30(54-25(40)9-6-18-4-7-20(38)22(12-18)47-2)31(55-35-32(45)36(46,15-37)16-51-35)29(44)34(53-24)49-11-10-19-5-8-21(39)23(13-19)48-3/h4-9,12-13,17,24,26-35,37-39,41-46H,10-11,14-16H2,1-3H3
InChI Key CPJOAPUBOVBXHM-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-[3,4-Dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy-5-hydroxy-6-[2-(4-hydroxy-3-methoxyphenyl)ethoxy]-2-[(3,4,5-trihydroxy-6-methyloxan-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 - 0.5430 54.30%
Caco-2 - 0.8909 89.09%
Blood Brain Barrier - 0.6750 67.50%
Human oral bioavailability - 0.8857 88.57%
Subcellular localzation Mitochondria 0.7294 72.94%
OATP2B1 inhibitior - 0.8645 86.45%
OATP1B1 inhibitior + 0.8649 86.49%
OATP1B3 inhibitior + 0.9501 95.01%
MATE1 inhibitior - 0.9200 92.00%
OCT2 inhibitior - 0.8750 87.50%
BSEP inhibitior + 0.6927 69.27%
P-glycoprotein inhibitior + 0.6535 65.35%
P-glycoprotein substrate + 0.6401 64.01%
CYP3A4 substrate + 0.7128 71.28%
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 + 0.8345 83.45%
CYP inhibitory promiscuity - 0.7620 76.20%
UGT catelyzed + 0.6000 60.00%
Carcinogenicity (binary) - 0.9500 95.00%
Carcinogenicity (trinary) Non-required 0.5733 57.33%
Eye corrosion - 0.9903 99.03%
Eye irritation - 0.9169 91.69%
Skin irritation - 0.8043 80.43%
Skin corrosion - 0.9406 94.06%
Ames mutagenesis - 0.6800 68.00%
Human Ether-a-go-go-Related Gene inhibition + 0.7050 70.50%
Micronuclear - 0.6367 63.67%
Hepatotoxicity - 0.7375 73.75%
skin sensitisation - 0.8375 83.75%
Respiratory toxicity + 0.5444 54.44%
Reproductive toxicity + 0.7778 77.78%
Mitochondrial toxicity + 0.5125 51.25%
Nephrotoxicity - 0.9454 94.54%
Acute Oral Toxicity (c) III 0.6232 62.32%
Estrogen receptor binding + 0.7968 79.68%
Androgen receptor binding - 0.5262 52.62%
Thyroid receptor binding + 0.5586 55.86%
Glucocorticoid receptor binding + 0.6562 65.62%
Aromatase binding + 0.5781 57.81%
PPAR gamma + 0.7326 73.26%
Honey bee toxicity - 0.6905 69.05%
Biodegradation - 0.7250 72.50%
Crustacea aquatic toxicity + 0.5500 55.00%
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 99.83% 91.11%
CHEMBL1293249 Q13887 Kruppel-like factor 5 98.52% 86.33%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 96.98% 96.09%
CHEMBL1806 P11388 DNA topoisomerase II alpha 96.75% 89.00%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 95.51% 96.00%
CHEMBL3714130 P46095 G-protein coupled receptor 6 93.44% 97.36%
CHEMBL226 P30542 Adenosine A1 receptor 93.28% 95.93%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 91.58% 94.45%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 91.41% 95.56%
CHEMBL4016 P42262 Glutamate receptor ionotropic, AMPA 2 91.23% 86.92%
CHEMBL3060 Q9Y345 Glycine transporter 2 90.74% 99.17%
CHEMBL241 Q14432 Phosphodiesterase 3A 90.56% 92.94%
CHEMBL2581 P07339 Cathepsin D 88.63% 98.95%
CHEMBL3137262 O60341 LSD1/CoREST complex 87.99% 97.09%
CHEMBL5608 Q16288 NT-3 growth factor receptor 85.99% 95.89%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 85.87% 92.62%
CHEMBL4208 P20618 Proteasome component C5 85.33% 90.00%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 84.65% 95.89%
CHEMBL3194 P02766 Transthyretin 84.26% 90.71%
CHEMBL4581 P52732 Kinesin-like protein 1 83.35% 93.18%
CHEMBL2111367 P27986 PI3-kinase p110-alpha/p85-alpha 82.48% 94.33%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 82.05% 94.00%
CHEMBL5163 Q9NY46 Sodium channel protein type III alpha subunit 81.34% 96.90%
CHEMBL3401 O75469 Pregnane X receptor 80.96% 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.
Pedicularis spicata

Cross-Links

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PubChem 3083296
LOTUS LTS0200892
wikiData Q104967599