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4-Hydroxy-3,5,5-trimethyl-4-[3-[3,4,5-trihydroxy-6-[(2,3,4-trihydroxycyclohexyl)oxymethyl]oxan-2-yl]oxybut-1-enyl]cyclohex-2-en-1-one

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 5467340d-82d4-4ed0-bd7f-ad72d2502cdd
Taxonomy Lipids and lipid-like molecules > Fatty Acyls > Fatty acyl glycosides > Fatty acyl glycosides of mono- and disaccharides
IUPAC Name 4-hydroxy-3,5,5-trimethyl-4-[3-[3,4,5-trihydroxy-6-[(2,3,4-trihydroxycyclohexyl)oxymethyl]oxan-2-yl]oxybut-1-enyl]cyclohex-2-en-1-one
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C25H40O11/c1-12-9-14(26)10-24(3,4)25(12,33)8-7-13(2)35-23-22(32)21(31)20(30)17(36-23)11-34-16-6-5-15(27)18(28)19(16)29/h7-9,13,15-23,27-33H,5-6,10-11H2,1-4H3
InChI Key NZOONSXGDPBWBZ-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C25H40O11
Molecular Weight 516.60 g/mol
Exact Mass 516.25706209 g/mol
Topological Polar Surface Area (TPSA) 186.00 Ų
XlogP -2.40
Atomic LogP (AlogP) -1.31
H-Bond Acceptor 11
H-Bond Donor 7
Rotatable Bonds 7

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of 4-Hydroxy-3,5,5-trimethyl-4-[3-[3,4,5-trihydroxy-6-[(2,3,4-trihydroxycyclohexyl)oxymethyl]oxan-2-yl]oxybut-1-enyl]cyclohex-2-en-1-one

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.6194 61.94%
Caco-2 - 0.8421 84.21%
Blood Brain Barrier - 0.6500 65.00%
Human oral bioavailability - 0.6857 68.57%
Subcellular localzation Mitochondria 0.9001 90.01%
OATP2B1 inhibitior - 0.8608 86.08%
OATP1B1 inhibitior + 0.8741 87.41%
OATP1B3 inhibitior + 0.8487 84.87%
MATE1 inhibitior - 0.9800 98.00%
OCT2 inhibitior - 0.6318 63.18%
BSEP inhibitior - 0.8016 80.16%
P-glycoprotein inhibitior - 0.5819 58.19%
P-glycoprotein substrate - 0.6794 67.94%
CYP3A4 substrate + 0.6968 69.68%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8853 88.53%
CYP3A4 inhibition - 0.9134 91.34%
CYP2C9 inhibition - 0.7748 77.48%
CYP2C19 inhibition - 0.7605 76.05%
CYP2D6 inhibition - 0.9298 92.98%
CYP1A2 inhibition - 0.8643 86.43%
CYP2C8 inhibition - 0.6569 65.69%
CYP inhibitory promiscuity - 0.9260 92.60%
UGT catelyzed + 0.6000 60.00%
Carcinogenicity (binary) - 0.9800 98.00%
Carcinogenicity (trinary) Non-required 0.6881 68.81%
Eye corrosion - 0.9906 99.06%
Eye irritation - 0.9588 95.88%
Skin irritation - 0.6885 68.85%
Skin corrosion - 0.9591 95.91%
Ames mutagenesis - 0.5464 54.64%
Human Ether-a-go-go-Related Gene inhibition + 0.7224 72.24%
Micronuclear - 0.8600 86.00%
Hepatotoxicity - 0.8073 80.73%
skin sensitisation - 0.8176 81.76%
Respiratory toxicity + 0.7000 70.00%
Reproductive toxicity + 0.7333 73.33%
Mitochondrial toxicity + 0.6125 61.25%
Nephrotoxicity - 0.8127 81.27%
Acute Oral Toxicity (c) III 0.6867 68.67%
Estrogen receptor binding + 0.6061 60.61%
Androgen receptor binding + 0.5736 57.36%
Thyroid receptor binding + 0.5348 53.48%
Glucocorticoid receptor binding - 0.5174 51.74%
Aromatase binding + 0.5982 59.82%
PPAR gamma + 0.6469 64.69%
Honey bee toxicity - 0.7667 76.67%
Biodegradation - 0.7500 75.00%
Crustacea aquatic toxicity - 0.5600 56.00%
Fish aquatic toxicity + 0.9455 94.55%

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
CHEMBL253 P34972 Cannabinoid CB2 receptor 99.29% 97.25%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 98.40% 91.11%
CHEMBL2581 P07339 Cathepsin D 96.25% 98.95%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 94.82% 96.09%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 93.60% 85.14%
CHEMBL226 P30542 Adenosine A1 receptor 93.43% 95.93%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 92.29% 95.56%
CHEMBL1951 P21397 Monoamine oxidase A 91.73% 91.49%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 91.48% 96.77%
CHEMBL220 P22303 Acetylcholinesterase 91.30% 94.45%
CHEMBL3130 O00329 PI3-kinase p110-delta subunit 90.78% 96.47%
CHEMBL3137262 O60341 LSD1/CoREST complex 90.43% 97.09%
CHEMBL1806 P11388 DNA topoisomerase II alpha 89.90% 89.00%
CHEMBL1994 P08235 Mineralocorticoid receptor 89.78% 100.00%
CHEMBL5608 Q16288 NT-3 growth factor receptor 88.02% 95.89%
CHEMBL1293249 Q13887 Kruppel-like factor 5 87.98% 86.33%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 87.92% 95.89%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 87.52% 94.45%
CHEMBL2265 P23141 Acyl coenzyme A:cholesterol acyltransferase 87.27% 85.94%
CHEMBL1937 Q92769 Histone deacetylase 2 86.39% 94.75%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 86.30% 96.00%
CHEMBL1871 P10275 Androgen Receptor 84.47% 96.43%
CHEMBL4040 P28482 MAP kinase ERK2 84.15% 83.82%
CHEMBL5255 O00206 Toll-like receptor 4 81.72% 92.50%
CHEMBL3351 Q13085 Acetyl-CoA carboxylase 1 81.55% 93.04%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 80.62% 99.23%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 80.21% 90.71%

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.
Lonicera gracilipes

Cross-Links

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PubChem 162976548
LOTUS LTS0273714
wikiData Q105188351