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(4R)-4-[(3R)-3-[(2S,3R,4S,5S,6R)-6-[[(2R,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxybutyl]-3,5,5-trimethylcyclohex-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 31f954ed-fbab-41fe-811b-7575471de092
Taxonomy Lipids and lipid-like molecules > Fatty Acyls > Fatty acyl glycosides > Fatty acyl glycosides of mono- and disaccharides
IUPAC Name (4R)-4-[(3R)-3-[(2S,3R,4S,5S,6R)-6-[[(2R,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxybutyl]-3,5,5-trimethylcyclohex-2-en-1-one
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C24H40O11/c1-12-7-14(26)8-23(3,4)15(12)6-5-13(2)34-21-19(29)18(28)17(27)16(35-21)9-32-22-20(30)24(31,10-25)11-33-22/h7,13,15-22,25,27-31H,5-6,8-11H2,1-4H3/t13-,15+,16-,17-,18+,19-,20+,21+,22-,24-/m1/s1
InChI Key TUDVISHNHBQYQJ-MCIHCYAUSA-N
Popularity 2 references in papers

Physical and Chemical Properties

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Molecular Formula C24H40O11
Molecular Weight 504.60 g/mol
Exact Mass 504.25706209 g/mol
Topological Polar Surface Area (TPSA) 175.00 Ų
XlogP -1.50
Atomic LogP (AlogP) -1.00
H-Bond Acceptor 11
H-Bond Donor 6
Rotatable Bonds 9

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of (4R)-4-[(3R)-3-[(2S,3R,4S,5S,6R)-6-[[(2R,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxybutyl]-3,5,5-trimethylcyclohex-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 + 0.6175 61.75%
Caco-2 - 0.8295 82.95%
Blood Brain Barrier - 0.6000 60.00%
Human oral bioavailability - 0.7286 72.86%
Subcellular localzation Mitochondria 0.8605 86.05%
OATP2B1 inhibitior - 0.7199 71.99%
OATP1B1 inhibitior + 0.8767 87.67%
OATP1B3 inhibitior + 0.8696 86.96%
MATE1 inhibitior - 1.0000 100.00%
OCT2 inhibitior - 0.6500 65.00%
BSEP inhibitior - 0.6463 64.63%
P-glycoprotein inhibitior - 0.5839 58.39%
P-glycoprotein substrate - 0.5084 50.84%
CYP3A4 substrate + 0.6876 68.76%
CYP2C9 substrate - 0.8060 80.60%
CYP2D6 substrate - 0.8913 89.13%
CYP3A4 inhibition - 0.9154 91.54%
CYP2C9 inhibition - 0.8381 83.81%
CYP2C19 inhibition - 0.8933 89.33%
CYP2D6 inhibition - 0.9260 92.60%
CYP1A2 inhibition - 0.9122 91.22%
CYP2C8 inhibition - 0.6533 65.33%
CYP inhibitory promiscuity - 0.9270 92.70%
UGT catelyzed + 0.7000 70.00%
Carcinogenicity (binary) - 1.0000 100.00%
Carcinogenicity (trinary) Non-required 0.6233 62.33%
Eye corrosion - 0.9903 99.03%
Eye irritation - 0.9621 96.21%
Skin irritation - 0.6021 60.21%
Skin corrosion - 0.9478 94.78%
Ames mutagenesis - 0.5300 53.00%
Human Ether-a-go-go-Related Gene inhibition + 0.7198 71.98%
Micronuclear - 0.8700 87.00%
Hepatotoxicity - 0.6695 66.95%
skin sensitisation - 0.8838 88.38%
Respiratory toxicity - 0.5000 50.00%
Reproductive toxicity + 0.7222 72.22%
Mitochondrial toxicity + 0.5250 52.50%
Nephrotoxicity + 0.5712 57.12%
Acute Oral Toxicity (c) III 0.4667 46.67%
Estrogen receptor binding + 0.6314 63.14%
Androgen receptor binding - 0.5500 55.00%
Thyroid receptor binding + 0.5881 58.81%
Glucocorticoid receptor binding + 0.5530 55.30%
Aromatase binding + 0.7169 71.69%
PPAR gamma + 0.6166 61.66%
Honey bee toxicity - 0.7922 79.22%
Biodegradation - 0.7000 70.00%
Crustacea aquatic toxicity - 0.7250 72.50%
Fish aquatic toxicity + 0.9421 94.21%

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 98.59% 91.11%
CHEMBL220 P22303 Acetylcholinesterase 96.08% 94.45%
CHEMBL2581 P07339 Cathepsin D 94.25% 98.95%
CHEMBL1293255 P15428 15-hydroxyprostaglandin dehydrogenase [NAD+] 93.57% 83.57%
CHEMBL226 P30542 Adenosine A1 receptor 93.48% 95.93%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 92.71% 95.56%
CHEMBL253 P34972 Cannabinoid CB2 receptor 92.45% 97.25%
CHEMBL3137262 O60341 LSD1/CoREST complex 91.27% 97.09%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 90.61% 94.45%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 90.47% 96.09%
CHEMBL3130 O00329 PI3-kinase p110-delta subunit 88.89% 96.47%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 87.81% 99.23%
CHEMBL1994 P08235 Mineralocorticoid receptor 87.77% 100.00%
CHEMBL3401 O75469 Pregnane X receptor 86.85% 94.73%
CHEMBL4581 P52732 Kinesin-like protein 1 86.40% 93.18%
CHEMBL1806 P11388 DNA topoisomerase II alpha 86.14% 89.00%
CHEMBL1937 Q92769 Histone deacetylase 2 84.58% 94.75%
CHEMBL4793 Q86TI2 Dipeptidyl peptidase IX 83.16% 96.95%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 82.67% 94.00%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 82.59% 95.89%
CHEMBL5163 Q9NY46 Sodium channel protein type III alpha subunit 82.42% 96.90%
CHEMBL1293249 Q13887 Kruppel-like factor 5 82.37% 86.33%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 81.95% 96.00%
CHEMBL4016 P42262 Glutamate receptor ionotropic, AMPA 2 81.56% 86.92%
CHEMBL2072 P35499 Sodium channel protein type IV alpha subunit 80.26% 92.32%

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.
Cydonia oblonga

Cross-Links

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PubChem 162980997
LOTUS LTS0036484
wikiData Q105264684