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butyl (3R)-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxymethyl]oxan-2-yl]oxybutanoate

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 c363bf9e-1f0d-4661-b5d0-a4c5258fdcd9
Taxonomy Lipids and lipid-like molecules > Fatty Acyls > Fatty acyl glycosides > Fatty acyl glycosides of mono- and disaccharides
IUPAC Name butyl (3R)-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxymethyl]oxan-2-yl]oxybutanoate
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C19H34O12/c1-3-4-5-27-12(21)6-9(2)30-19-17(26)15(24)14(23)11(31-19)8-29-18-16(25)13(22)10(20)7-28-18/h9-11,13-20,22-26H,3-8H2,1-2H3/t9-,10+,11-,13+,14-,15+,16-,17-,18+,19-/m1/s1
InChI Key MLIAQAVEASULJH-UYQTUCCPSA-N
Popularity 2 references in papers

Physical and Chemical Properties

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Molecular Formula C19H34O12
Molecular Weight 454.50 g/mol
Exact Mass 454.20502652 g/mol
Topological Polar Surface Area (TPSA) 185.00 Ų
XlogP -2.60
Atomic LogP (AlogP) -2.61
H-Bond Acceptor 12
H-Bond Donor 6
Rotatable Bonds 10

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of butyl (3R)-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxymethyl]oxan-2-yl]oxybutanoate

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption - 0.6257 62.57%
Caco-2 - 0.8405 84.05%
Blood Brain Barrier - 0.7000 70.00%
Human oral bioavailability - 0.7429 74.29%
Subcellular localzation Mitochondria 0.8456 84.56%
OATP2B1 inhibitior - 0.8585 85.85%
OATP1B1 inhibitior + 0.8872 88.72%
OATP1B3 inhibitior + 0.8953 89.53%
MATE1 inhibitior - 0.9800 98.00%
OCT2 inhibitior - 0.8500 85.00%
BSEP inhibitior - 0.8909 89.09%
P-glycoprotein inhibitior - 0.7621 76.21%
P-glycoprotein substrate - 0.7331 73.31%
CYP3A4 substrate + 0.6385 63.85%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8896 88.96%
CYP3A4 inhibition - 0.8319 83.19%
CYP2C9 inhibition - 0.9219 92.19%
CYP2C19 inhibition - 0.8799 87.99%
CYP2D6 inhibition - 0.9272 92.72%
CYP1A2 inhibition - 0.9174 91.74%
CYP2C8 inhibition - 0.7680 76.80%
CYP inhibitory promiscuity - 0.9609 96.09%
UGT catelyzed + 0.9000 90.00%
Carcinogenicity (binary) - 1.0000 100.00%
Carcinogenicity (trinary) Non-required 0.7389 73.89%
Eye corrosion - 0.9904 99.04%
Eye irritation - 0.9142 91.42%
Skin irritation - 0.8179 81.79%
Skin corrosion - 0.9598 95.98%
Ames mutagenesis - 0.6691 66.91%
Human Ether-a-go-go-Related Gene inhibition - 0.4273 42.73%
Micronuclear - 0.9200 92.00%
Hepatotoxicity - 0.8000 80.00%
skin sensitisation - 0.9266 92.66%
Respiratory toxicity - 0.6000 60.00%
Reproductive toxicity - 0.6333 63.33%
Mitochondrial toxicity + 0.5125 51.25%
Nephrotoxicity - 0.7382 73.82%
Acute Oral Toxicity (c) III 0.5981 59.81%
Estrogen receptor binding - 0.5173 51.73%
Androgen receptor binding - 0.7002 70.02%
Thyroid receptor binding - 0.5824 58.24%
Glucocorticoid receptor binding - 0.5815 58.15%
Aromatase binding + 0.6475 64.75%
PPAR gamma - 0.5184 51.84%
Honey bee toxicity - 0.9222 92.22%
Biodegradation - 0.6750 67.50%
Crustacea aquatic toxicity - 0.6700 67.00%
Fish aquatic toxicity + 0.8778 87.78%

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
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 98.37% 96.09%
CHEMBL253 P34972 Cannabinoid CB2 receptor 98.18% 97.25%
CHEMBL226 P30542 Adenosine A1 receptor 95.92% 95.93%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 95.23% 91.11%
CHEMBL2581 P07339 Cathepsin D 94.30% 98.95%
CHEMBL3060 Q9Y345 Glycine transporter 2 92.13% 99.17%
CHEMBL1075162 Q13304 Uracil nucleotide/cysteinyl leukotriene receptor 89.00% 80.33%
CHEMBL3137262 O60341 LSD1/CoREST complex 88.51% 97.09%
CHEMBL3130 O00329 PI3-kinase p110-delta subunit 88.23% 96.47%
CHEMBL4657 Q6V1X1 Dipeptidyl peptidase VIII 88.12% 97.21%
CHEMBL5255 O00206 Toll-like receptor 4 86.85% 92.50%
CHEMBL1293316 Q9HBX9 Relaxin receptor 1 86.51% 82.50%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 85.28% 90.71%
CHEMBL3437 Q16853 Amine oxidase, copper containing 84.50% 94.00%
CHEMBL5957 P21589 5'-nucleotidase 84.17% 97.78%
CHEMBL3359 P21462 Formyl peptide receptor 1 83.30% 93.56%
CHEMBL218 P21554 Cannabinoid CB1 receptor 82.98% 96.61%
CHEMBL2072 P35499 Sodium channel protein type IV alpha subunit 82.96% 92.32%
CHEMBL3892 Q99500 Sphingosine 1-phosphate receptor Edg-3 82.72% 97.29%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 82.44% 95.89%
CHEMBL2955 O95136 Sphingosine 1-phosphate receptor Edg-5 82.22% 92.86%
CHEMBL2265 P23141 Acyl coenzyme A:cholesterol acyltransferase 81.21% 85.94%
CHEMBL2111367 P27986 PI3-kinase p110-alpha/p85-alpha 80.79% 94.33%
CHEMBL2001 Q9H244 Purinergic receptor P2Y12 80.63% 96.00%
CHEMBL2274 Q9H228 Sphingosine 1-phosphate receptor Edg-8 80.23% 100.00%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 80.20% 96.00%
CHEMBL4793 Q86TI2 Dipeptidyl peptidase IX 80.11% 96.95%
CHEMBL3401 O75469 Pregnane X receptor 80.09% 94.73%

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.
Physalis peruviana

Cross-Links

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PubChem 25080004
LOTUS LTS0062883
wikiData Q105166683