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[3,4,5-Trihydroxy-6-[4-(2,6,6-trimethyl-4-oxocyclohex-2-en-1-yl)but-3-en-2-yloxy]oxan-2-yl]methyl 3,4,5-trihydroxybenzoate

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 be94b3d2-ca90-4239-b8c3-2ed1f191d547
Taxonomy Lipids and lipid-like molecules > Fatty Acyls > Fatty acyl glycosides > Fatty acyl glycosides of mono- and disaccharides
IUPAC Name [3,4,5-trihydroxy-6-[4-(2,6,6-trimethyl-4-oxocyclohex-2-en-1-yl)but-3-en-2-yloxy]oxan-2-yl]methyl 3,4,5-trihydroxybenzoate
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C26H34O11/c1-12-7-15(27)10-26(3,4)16(12)6-5-13(2)36-25-23(33)22(32)21(31)19(37-25)11-35-24(34)14-8-17(28)20(30)18(29)9-14/h5-9,13,16,19,21-23,25,28-33H,10-11H2,1-4H3
InChI Key USMQLSYNCFOLAA-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C26H34O11
Molecular Weight 522.50 g/mol
Exact Mass 522.21011190 g/mol
Topological Polar Surface Area (TPSA) 183.00 Ų
XlogP 0.60
Atomic LogP (AlogP) 1.29
H-Bond Acceptor 11
H-Bond Donor 6
Rotatable Bonds 7

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of [3,4,5-Trihydroxy-6-[4-(2,6,6-trimethyl-4-oxocyclohex-2-en-1-yl)but-3-en-2-yloxy]oxan-2-yl]methyl 3,4,5-trihydroxybenzoate

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.7002 70.02%
Caco-2 - 0.8526 85.26%
Blood Brain Barrier - 0.6250 62.50%
Human oral bioavailability - 0.5857 58.57%
Subcellular localzation Mitochondria 0.7899 78.99%
OATP2B1 inhibitior - 0.8557 85.57%
OATP1B1 inhibitior + 0.7372 73.72%
OATP1B3 inhibitior + 0.8818 88.18%
MATE1 inhibitior - 0.8800 88.00%
OCT2 inhibitior - 0.8500 85.00%
BSEP inhibitior - 0.7891 78.91%
P-glycoprotein inhibitior - 0.4821 48.21%
P-glycoprotein substrate - 0.6816 68.16%
CYP3A4 substrate + 0.6735 67.35%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8854 88.54%
CYP3A4 inhibition - 0.8365 83.65%
CYP2C9 inhibition + 0.6199 61.99%
CYP2C19 inhibition - 0.5164 51.64%
CYP2D6 inhibition - 0.8782 87.82%
CYP1A2 inhibition + 0.6115 61.15%
CYP2C8 inhibition + 0.5398 53.98%
CYP inhibitory promiscuity - 0.6245 62.45%
UGT catelyzed + 0.8000 80.00%
Carcinogenicity (binary) - 0.9400 94.00%
Carcinogenicity (trinary) Non-required 0.6505 65.05%
Eye corrosion - 0.9909 99.09%
Eye irritation - 0.9273 92.73%
Skin irritation - 0.8110 81.10%
Skin corrosion - 0.9429 94.29%
Ames mutagenesis - 0.6937 69.37%
Human Ether-a-go-go-Related Gene inhibition - 0.4668 46.68%
Micronuclear - 0.6226 62.26%
Hepatotoxicity - 0.7750 77.50%
skin sensitisation - 0.7034 70.34%
Respiratory toxicity + 0.6333 63.33%
Reproductive toxicity + 0.7444 74.44%
Mitochondrial toxicity - 0.5000 50.00%
Nephrotoxicity - 0.9357 93.57%
Acute Oral Toxicity (c) III 0.6660 66.60%
Estrogen receptor binding + 0.6835 68.35%
Androgen receptor binding + 0.6188 61.88%
Thyroid receptor binding + 0.6531 65.31%
Glucocorticoid receptor binding + 0.6581 65.81%
Aromatase binding + 0.6127 61.27%
PPAR gamma + 0.6256 62.56%
Honey bee toxicity - 0.8249 82.49%
Biodegradation - 0.8000 80.00%
Crustacea aquatic toxicity - 0.6500 65.00%
Fish aquatic toxicity + 0.9857 98.57%

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 99.78% 91.11%
CHEMBL2581 P07339 Cathepsin D 93.75% 98.95%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 93.32% 96.09%
CHEMBL1293249 Q13887 Kruppel-like factor 5 92.39% 86.33%
CHEMBL2345 P51812 Ribosomal protein S6 kinase alpha 3 91.35% 95.64%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 90.56% 90.71%
CHEMBL5255 O00206 Toll-like receptor 4 90.42% 92.50%
CHEMBL1806 P11388 DNA topoisomerase II alpha 90.35% 89.00%
CHEMBL1951 P21397 Monoamine oxidase A 90.23% 91.49%
CHEMBL3401 O75469 Pregnane X receptor 89.56% 94.73%
CHEMBL1293267 Q9HC97 G-protein coupled receptor 35 89.48% 89.34%
CHEMBL3060 Q9Y345 Glycine transporter 2 88.27% 99.17%
CHEMBL3475 P05121 Plasminogen activator inhibitor-1 88.05% 83.00%
CHEMBL3137262 O60341 LSD1/CoREST complex 87.47% 97.09%
CHEMBL3130 O00329 PI3-kinase p110-delta subunit 86.36% 96.47%
CHEMBL220 P22303 Acetylcholinesterase 86.02% 94.45%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 85.96% 95.56%
CHEMBL1994 P08235 Mineralocorticoid receptor 84.67% 100.00%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 84.32% 91.07%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 83.89% 85.14%
CHEMBL4793 Q86TI2 Dipeptidyl peptidase IX 83.84% 96.95%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 82.65% 99.23%
CHEMBL2964 P36507 Dual specificity mitogen-activated protein kinase kinase 2 82.23% 80.00%
CHEMBL226 P30542 Adenosine A1 receptor 82.12% 95.93%
CHEMBL5608 Q16288 NT-3 growth factor receptor 82.02% 95.89%
CHEMBL3145 P42338 PI3-kinase p110-beta subunit 81.32% 98.75%
CHEMBL2781 P19634 Sodium/hydrogen exchanger 1 81.04% 90.24%
CHEMBL4657 Q6V1X1 Dipeptidyl peptidase VIII 80.99% 97.21%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 80.77% 94.45%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 80.33% 94.00%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 80.27% 95.89%
CHEMBL1860 P10827 Thyroid hormone receptor alpha 80.01% 99.15%

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.
Macaranga tanarius

Cross-Links

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PubChem 74943627
LOTUS LTS0224904
wikiData Q105278331