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[5-[3,4-Dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy-6-[2-(3,4-dihydroxyphenyl)ethoxy]-3-hydroxy-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

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Internal ID cb79a597-e23a-423b-9acf-c9e503512ed4
Taxonomy Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > Oligosaccharides
IUPAC Name [5-[3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy-6-[2-(3,4-dihydroxyphenyl)ethoxy]-3-hydroxy-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)O)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)O)O)COC(=O)C=CC5=CC(=C(C=C5)O)OC)O)O)O)O
InChI InChI=1S/C35H46O19/c1-16-25(41)27(43)28(44)32(51-16)53-29-26(42)23(13-49-24(40)8-5-17-4-7-20(38)22(12-17)47-2)52-33(48-10-9-18-3-6-19(37)21(39)11-18)30(29)54-34-31(45)35(46,14-36)15-50-34/h3-8,11-12,16,23,25-34,36-39,41-46H,9-10,13-15H2,1-2H3
InChI Key SSINDPAYUSUNDH-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 [5-[3,4-Dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy-6-[2-(3,4-dihydroxyphenyl)ethoxy]-3-hydroxy-4-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]methyl 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 - 0.5441 54.41%
Caco-2 - 0.8937 89.37%
Blood Brain Barrier - 0.6500 65.00%
Human oral bioavailability - 0.8286 82.86%
Subcellular localzation Mitochondria 0.7520 75.20%
OATP2B1 inhibitior - 0.8642 86.42%
OATP1B1 inhibitior + 0.8718 87.18%
OATP1B3 inhibitior + 0.9571 95.71%
MATE1 inhibitior - 0.8400 84.00%
OCT2 inhibitior - 0.8750 87.50%
BSEP inhibitior + 0.9156 91.56%
P-glycoprotein inhibitior + 0.6478 64.78%
P-glycoprotein substrate + 0.6165 61.65%
CYP3A4 substrate + 0.7112 71.12%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8648 86.48%
CYP3A4 inhibition - 0.8602 86.02%
CYP2C9 inhibition - 0.8289 82.89%
CYP2C19 inhibition - 0.8554 85.54%
CYP2D6 inhibition - 0.8892 88.92%
CYP1A2 inhibition - 0.8693 86.93%
CYP2C8 inhibition + 0.8161 81.61%
CYP inhibitory promiscuity - 0.7631 76.31%
UGT catelyzed + 0.7000 70.00%
Carcinogenicity (binary) - 0.9500 95.00%
Carcinogenicity (trinary) Non-required 0.5945 59.45%
Eye corrosion - 0.9905 99.05%
Eye irritation - 0.9185 91.85%
Skin irritation - 0.8060 80.60%
Skin corrosion - 0.9393 93.93%
Ames mutagenesis - 0.6100 61.00%
Human Ether-a-go-go-Related Gene inhibition + 0.6481 64.81%
Micronuclear - 0.6167 61.67%
Hepatotoxicity - 0.7625 76.25%
skin sensitisation - 0.8233 82.33%
Respiratory toxicity + 0.5222 52.22%
Reproductive toxicity + 0.7667 76.67%
Mitochondrial toxicity + 0.5125 51.25%
Nephrotoxicity - 0.9486 94.86%
Acute Oral Toxicity (c) III 0.6642 66.42%
Estrogen receptor binding + 0.8063 80.63%
Androgen receptor binding - 0.5121 51.21%
Thyroid receptor binding + 0.5359 53.59%
Glucocorticoid receptor binding + 0.6465 64.65%
Aromatase binding + 0.5635 56.35%
PPAR gamma + 0.7558 75.58%
Honey bee toxicity - 0.6805 68.05%
Biodegradation - 0.7250 72.50%
Crustacea aquatic toxicity + 0.5900 59.00%
Fish aquatic toxicity + 0.6995 69.95%

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 99.80% 91.11%
CHEMBL1293249 Q13887 Kruppel-like factor 5 98.77% 86.33%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 97.16% 96.00%
CHEMBL1806 P11388 DNA topoisomerase II alpha 96.61% 89.00%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 96.56% 96.09%
CHEMBL1951 P21397 Monoamine oxidase A 94.93% 91.49%
CHEMBL226 P30542 Adenosine A1 receptor 93.82% 95.93%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 93.32% 95.56%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 92.25% 94.45%
CHEMBL3060 Q9Y345 Glycine transporter 2 90.26% 99.17%
CHEMBL3137262 O60341 LSD1/CoREST complex 89.39% 97.09%
CHEMBL241 Q14432 Phosphodiesterase 3A 89.13% 92.94%
CHEMBL3714130 P46095 G-protein coupled receptor 6 88.86% 97.36%
CHEMBL4016 P42262 Glutamate receptor ionotropic, AMPA 2 88.65% 86.92%
CHEMBL5608 Q16288 NT-3 growth factor receptor 88.33% 95.89%
CHEMBL3194 P02766 Transthyretin 88.09% 90.71%
CHEMBL4208 P20618 Proteasome component C5 87.33% 90.00%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 86.37% 90.71%
CHEMBL335 P18031 Protein-tyrosine phosphatase 1B 84.37% 95.17%
CHEMBL2085 P14174 Macrophage migration inhibitory factor 84.36% 80.78%
CHEMBL2111367 P27986 PI3-kinase p110-alpha/p85-alpha 82.52% 94.33%
CHEMBL2581 P07339 Cathepsin D 82.24% 98.95%
CHEMBL340 P08684 Cytochrome P450 3A4 82.18% 91.19%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 81.85% 92.62%
CHEMBL5163 Q9NY46 Sodium channel protein type III alpha subunit 81.52% 96.90%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 81.31% 95.89%
CHEMBL3401 O75469 Pregnane X receptor 80.82% 94.73%
CHEMBL4793 Q86TI2 Dipeptidyl peptidase IX 80.17% 96.95%

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.
Newbouldia laevis

Cross-Links

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PubChem 85203068
LOTUS LTS0118765
wikiData Q105259694