Qui(b1-3)[coumaroyl(-6)]Glc(b)-O-EtPh(4-OH)

Details

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Internal ID 8563a8f7-8729-4836-ab79-2192ff8646df
Taxonomy Phenylpropanoids and polyketides > Cinnamic acids and derivatives > Hydroxycinnamic acids and derivatives > Hydroxycinnamic acid esters > Coumaric acid esters
IUPAC Name [(2R,3R,4S,5R,6R)-3,5-dihydroxy-6-[2-(4-hydroxyphenyl)ethoxy]-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]methyl (E)-3-(4-hydroxyphenyl)prop-2-enoate
SMILES (Canonical) CC1C(C(C(C(O1)OC2C(C(OC(C2O)OCCC3=CC=C(C=C3)O)COC(=O)C=CC4=CC=C(C=C4)O)O)O)O)O
SMILES (Isomeric) C[C@@H]1[C@H]([C@@H]([C@H]([C@@H](O1)O[C@H]2[C@@H]([C@H](O[C@H]([C@@H]2O)OCCC3=CC=C(C=C3)O)COC(=O)/C=C/C4=CC=C(C=C4)O)O)O)O)O
InChI InChI=1S/C29H36O13/c1-15-22(33)24(35)25(36)29(40-15)42-27-23(34)20(14-39-21(32)11-6-16-2-7-18(30)8-3-16)41-28(26(27)37)38-13-12-17-4-9-19(31)10-5-17/h2-11,15,20,22-31,33-37H,12-14H2,1H3/b11-6+/t15-,20-,22-,23-,24+,25-,26-,27+,28-,29+/m1/s1
InChI Key NACKALNITXFLJE-AEDUKRRPSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C29H36O13
Molecular Weight 592.60 g/mol
Exact Mass 592.21559120 g/mol
Topological Polar Surface Area (TPSA) 205.00 Ų
XlogP 0.20
Atomic LogP (AlogP) -0.43
H-Bond Acceptor 13
H-Bond Donor 7
Rotatable Bonds 10

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of Qui(b1-3)[coumaroyl(-6)]Glc(b)-O-EtPh(4-OH)

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption - 0.7698 76.98%
Caco-2 - 0.9047 90.47%
Blood Brain Barrier - 0.5750 57.50%
Human oral bioavailability - 0.9000 90.00%
Subcellular localzation Mitochondria 0.8382 83.82%
OATP2B1 inhibitior - 0.8554 85.54%
OATP1B1 inhibitior + 0.8634 86.34%
OATP1B3 inhibitior + 0.9504 95.04%
MATE1 inhibitior - 0.8400 84.00%
OCT2 inhibitior - 0.9000 90.00%
BSEP inhibitior + 0.8206 82.06%
P-glycoprotein inhibitior - 0.6397 63.97%
P-glycoprotein substrate - 0.6097 60.97%
CYP3A4 substrate + 0.6446 64.46%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8714 87.14%
CYP3A4 inhibition - 0.9401 94.01%
CYP2C9 inhibition - 0.8172 81.72%
CYP2C19 inhibition - 0.8557 85.57%
CYP2D6 inhibition - 0.9119 91.19%
CYP1A2 inhibition - 0.8794 87.94%
CYP2C8 inhibition + 0.7387 73.87%
CYP inhibitory promiscuity - 0.6996 69.96%
UGT catelyzed - 0.5000 50.00%
Carcinogenicity (binary) - 0.9500 95.00%
Carcinogenicity (trinary) Non-required 0.5663 56.63%
Eye corrosion - 0.9912 99.12%
Eye irritation - 0.9262 92.62%
Skin irritation - 0.8407 84.07%
Skin corrosion - 0.9537 95.37%
Ames mutagenesis - 0.7900 79.00%
Human Ether-a-go-go-Related Gene inhibition - 0.4534 45.34%
Micronuclear - 0.6767 67.67%
Hepatotoxicity - 0.7875 78.75%
skin sensitisation - 0.8684 86.84%
Respiratory toxicity - 0.6889 68.89%
Reproductive toxicity + 0.5778 57.78%
Mitochondrial toxicity - 0.7125 71.25%
Nephrotoxicity - 0.9195 91.95%
Acute Oral Toxicity (c) III 0.7557 75.57%
Estrogen receptor binding + 0.7359 73.59%
Androgen receptor binding + 0.5779 57.79%
Thyroid receptor binding + 0.5185 51.85%
Glucocorticoid receptor binding - 0.5179 51.79%
Aromatase binding + 0.5283 52.83%
PPAR gamma + 0.7197 71.97%
Honey bee toxicity - 0.7034 70.34%
Biodegradation - 0.7000 70.00%
Crustacea aquatic toxicity - 0.5500 55.00%
Fish aquatic toxicity + 0.8481 84.81%

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 98.20% 86.33%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 97.25% 91.11%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 96.16% 96.09%
CHEMBL1951 P21397 Monoamine oxidase A 93.47% 91.49%
CHEMBL1806 P11388 DNA topoisomerase II alpha 92.72% 89.00%
CHEMBL3060 Q9Y345 Glycine transporter 2 91.59% 99.17%
CHEMBL3401 O75469 Pregnane X receptor 91.13% 94.73%
CHEMBL2581 P07339 Cathepsin D 90.90% 98.95%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 90.48% 96.00%
CHEMBL3194 P02766 Transthyretin 87.66% 90.71%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 84.61% 95.89%
CHEMBL253 P34972 Cannabinoid CB2 receptor 81.79% 97.25%
CHEMBL4016 P42262 Glutamate receptor ionotropic, AMPA 2 81.50% 86.92%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 81.43% 94.45%
CHEMBL2288 Q13526 Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 80.97% 91.71%
CHEMBL3437 Q16853 Amine oxidase, copper containing 80.61% 94.00%
CHEMBL5852 Q96P65 Pyroglutamylated RFamide peptide receptor 80.41% 85.00%
CHEMBL2035 P08912 Muscarinic acetylcholine receptor M5 80.01% 94.62%

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 159721580
LOTUS LTS0006707
wikiData Q105176162