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Ligupurpuroside C

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 235c2467-418f-464f-b547-2e947c4c60be
Taxonomy Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > Oligosaccharides
IUPAC Name [(2R,3R,4S,5R,6R)-4-[(2S,3R,4S,5R,6S)-3,4-dihydroxy-6-methyl-5-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-3,5-dihydroxy-6-[2-(4-hydroxyphenyl)ethoxy]oxan-2-yl]methyl (E)-3-(4-hydroxyphenyl)prop-2-enoate
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C35H46O17/c1-16-24(39)26(41)28(43)34(48-16)51-31-17(2)49-35(29(44)27(31)42)52-32-25(40)22(15-47-23(38)12-7-18-3-8-20(36)9-4-18)50-33(30(32)45)46-14-13-19-5-10-21(37)11-6-19/h3-12,16-17,22,24-37,39-45H,13-15H2,1-2H3/b12-7+/t16-,17-,22+,24-,25+,26+,27-,28+,29+,30+,31-,32-,33+,34-,35-/m0/s1
InChI Key ZPGBMGMUFKRLER-CMPWVXOTSA-N
Popularity 2 references in papers

Physical and Chemical Properties

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Molecular Formula C35H46O17
Molecular Weight 738.70 g/mol
Exact Mass 738.27349999 g/mol
Topological Polar Surface Area (TPSA) 264.00 Ų
XlogP -0.90
Atomic LogP (AlogP) -1.58
H-Bond Acceptor 17
H-Bond Donor 9
Rotatable Bonds 12

Synonyms

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1194056-33-1
LigupurpurosideC
[(2R,3R,4S,5R,6R)-4-[(2S,3R,4S,5R,6S)-3,4-dihydroxy-6-methyl-5-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-3,5-dihydroxy-6-[2-(4-hydroxyphenyl)ethoxy]oxan-2-yl]methyl (E)-3-(4-hydroxyphenyl)prop-2-enoate
orb1684456
HY-N2089
AKOS037514722
DA-54924
CS-0018594
|A-D-Glucopyranoside, 2-(4-hydroxyphenyl)ethyl O-6-deoxy-|A-L-mannopyranosyl-(1 inverted exclamation marku4)-O-6-deoxy-|A-L-mannopyranosyl-(1 inverted exclamation marku3)-, 6-[(2E)-3-(4-hydroxyphenyl)-2-propenoate]
beta-D-Glucopyranoside, 2-(4-hydroxyphenyl)ethyl O-6-deoxy-alpha-L-mannopyranosyl-(1-->4)-O-6-deoxy-alpha-L-mannopyranosyl-(1-->3)-, 6-[(2E)-3-(4-hydroxyphenyl)-2-propenoate]

2D Structure

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2D Structure of Ligupurpuroside C

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption - 0.7750 77.50%
Caco-2 - 0.8904 89.04%
Blood Brain Barrier - 0.6250 62.50%
Human oral bioavailability - 0.9000 90.00%
Subcellular localzation Mitochondria 0.8371 83.71%
OATP2B1 inhibitior - 0.8630 86.30%
OATP1B1 inhibitior + 0.8613 86.13%
OATP1B3 inhibitior + 0.9409 94.09%
MATE1 inhibitior - 0.8400 84.00%
OCT2 inhibitior - 0.9000 90.00%
BSEP inhibitior + 0.8537 85.37%
P-glycoprotein inhibitior + 0.5852 58.52%
P-glycoprotein substrate - 0.5596 55.96%
CYP3A4 substrate + 0.6575 65.75%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8714 87.14%
CYP3A4 inhibition - 0.9040 90.40%
CYP2C9 inhibition - 0.8382 83.82%
CYP2C19 inhibition - 0.8884 88.84%
CYP2D6 inhibition - 0.9118 91.18%
CYP1A2 inhibition - 0.8910 89.10%
CYP2C8 inhibition + 0.7465 74.65%
CYP inhibitory promiscuity - 0.7078 70.78%
UGT catelyzed + 0.8000 80.00%
Carcinogenicity (binary) - 0.9500 95.00%
Carcinogenicity (trinary) Non-required 0.6294 62.94%
Eye corrosion - 0.9913 99.13%
Eye irritation - 0.9124 91.24%
Skin irritation - 0.8492 84.92%
Skin corrosion - 0.9560 95.60%
Ames mutagenesis - 0.7500 75.00%
Human Ether-a-go-go-Related Gene inhibition - 0.3686 36.86%
Micronuclear - 0.6767 67.67%
Hepatotoxicity - 0.8125 81.25%
skin sensitisation - 0.8725 87.25%
Respiratory toxicity - 0.6889 68.89%
Reproductive toxicity + 0.5778 57.78%
Mitochondrial toxicity - 0.6875 68.75%
Nephrotoxicity - 0.9230 92.30%
Acute Oral Toxicity (c) III 0.7843 78.43%
Estrogen receptor binding + 0.7442 74.42%
Androgen receptor binding + 0.5833 58.33%
Thyroid receptor binding + 0.5240 52.40%
Glucocorticoid receptor binding + 0.5997 59.97%
Aromatase binding - 0.5109 51.09%
PPAR gamma + 0.6784 67.84%
Honey bee toxicity - 0.6960 69.60%
Biodegradation - 0.7250 72.50%
Crustacea aquatic toxicity - 0.5500 55.00%
Fish aquatic toxicity + 0.8749 87.49%

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
CHEMBL1293249 Q13887 Kruppel-like factor 5 98.27% 86.33%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 97.20% 91.11%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 96.01% 96.09%
CHEMBL1951 P21397 Monoamine oxidase A 93.52% 91.49%
CHEMBL1806 P11388 DNA topoisomerase II alpha 92.47% 89.00%
CHEMBL3060 Q9Y345 Glycine transporter 2 91.59% 99.17%
CHEMBL2581 P07339 Cathepsin D 91.17% 98.95%
CHEMBL3401 O75469 Pregnane X receptor 91.13% 94.73%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 90.48% 96.00%
CHEMBL3194 P02766 Transthyretin 88.70% 90.71%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 84.61% 95.89%
CHEMBL253 P34972 Cannabinoid CB2 receptor 81.79% 97.25%
CHEMBL2179 P04062 Beta-glucocerebrosidase 81.62% 85.31%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 81.43% 94.45%
CHEMBL4016 P42262 Glutamate receptor ionotropic, AMPA 2 81.35% 86.92%
CHEMBL2288 Q13526 Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 80.71% 91.71%
CHEMBL3437 Q16853 Amine oxidase, copper containing 80.61% 94.00%
CHEMBL2563 Q9UQL6 Histone deacetylase 5 80.41% 89.67%
CHEMBL5852 Q96P65 Pyroglutamylated RFamide peptide receptor 80.41% 85.00%

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.
Ligustrum robustum

Cross-Links

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PubChem 125181921
LOTUS LTS0143438
wikiData Q105380885