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(11S)-11-[(2S,3R,4S,5R)-3-[(2S,3R,4S,5R,6S)-5-[(2S,3R,4S,5R,6S)-3,4-dihydroxy-6-methyl-5-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-3,4-dihydroxy-6-methyloxan-2-yl]oxy-4,5-dihydroxyoxan-2-yl]oxyhexadecanoic acid

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 b4d50033-a076-40c4-bcc3-a6c1bed7c591
Taxonomy Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > Oligosaccharides
IUPAC Name (11S)-11-[(2S,3R,4S,5R)-3-[(2S,3R,4S,5R,6S)-5-[(2S,3R,4S,5R,6S)-3,4-dihydroxy-6-methyl-5-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-3,4-dihydroxy-6-methyloxan-2-yl]oxy-4,5-dihydroxyoxan-2-yl]oxyhexadecanoic acid
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C39H70O19/c1-5-6-12-15-22(16-13-10-8-7-9-11-14-17-24(41)42)55-39-35(26(44)23(40)18-51-39)58-38-32(50)29(47)34(21(4)54-38)57-37-31(49)28(46)33(20(3)53-37)56-36-30(48)27(45)25(43)19(2)52-36/h19-23,25-40,43-50H,5-18H2,1-4H3,(H,41,42)/t19-,20-,21-,22-,23+,25-,26-,27+,28-,29-,30+,31+,32+,33-,34-,35+,36-,37-,38-,39-/m0/s1
InChI Key AJWZQQZPSVKAGV-UDKOYMBISA-N
Popularity 2 references in papers

Physical and Chemical Properties

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Molecular Formula C39H70O19
Molecular Weight 843.00 g/mol
Exact Mass 842.45113000 g/mol
Topological Polar Surface Area (TPSA) 293.00 Ų
XlogP 0.40
Atomic LogP (AlogP) -0.46
H-Bond Acceptor 18
H-Bond Donor 10
Rotatable Bonds 22

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of (11S)-11-[(2S,3R,4S,5R)-3-[(2S,3R,4S,5R,6S)-5-[(2S,3R,4S,5R,6S)-3,4-dihydroxy-6-methyl-5-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-3,4-dihydroxy-6-methyloxan-2-yl]oxy-4,5-dihydroxyoxan-2-yl]oxyhexadecanoic acid

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption - 0.5451 54.51%
Caco-2 - 0.8718 87.18%
Blood Brain Barrier - 0.7000 70.00%
Human oral bioavailability - 0.7714 77.14%
Subcellular localzation Mitochondria 0.8346 83.46%
OATP2B1 inhibitior - 0.8643 86.43%
OATP1B1 inhibitior + 0.8816 88.16%
OATP1B3 inhibitior + 0.8299 82.99%
MATE1 inhibitior - 0.9600 96.00%
OCT2 inhibitior - 0.7750 77.50%
BSEP inhibitior + 0.6754 67.54%
P-glycoprotein inhibitior + 0.6998 69.98%
P-glycoprotein substrate - 0.5189 51.89%
CYP3A4 substrate + 0.6467 64.67%
CYP2C9 substrate - 0.8067 80.67%
CYP2D6 substrate - 0.8905 89.05%
CYP3A4 inhibition - 0.7074 70.74%
CYP2C9 inhibition - 0.9002 90.02%
CYP2C19 inhibition - 0.8531 85.31%
CYP2D6 inhibition - 0.9348 93.48%
CYP1A2 inhibition - 0.9080 90.80%
CYP2C8 inhibition - 0.7413 74.13%
CYP inhibitory promiscuity - 0.9524 95.24%
UGT catelyzed + 0.8000 80.00%
Carcinogenicity (binary) - 1.0000 100.00%
Carcinogenicity (trinary) Non-required 0.7556 75.56%
Eye corrosion - 0.9923 99.23%
Eye irritation - 0.9073 90.73%
Skin irritation - 0.7577 75.77%
Skin corrosion - 0.9607 96.07%
Ames mutagenesis - 0.7778 77.78%
Human Ether-a-go-go-Related Gene inhibition + 0.7863 78.63%
Micronuclear - 0.9000 90.00%
Hepatotoxicity - 0.7250 72.50%
skin sensitisation - 0.9066 90.66%
Respiratory toxicity + 0.6111 61.11%
Reproductive toxicity - 0.6556 65.56%
Mitochondrial toxicity + 0.5250 52.50%
Nephrotoxicity - 0.9296 92.96%
Acute Oral Toxicity (c) III 0.5833 58.33%
Estrogen receptor binding + 0.7979 79.79%
Androgen receptor binding - 0.5721 57.21%
Thyroid receptor binding - 0.5688 56.88%
Glucocorticoid receptor binding + 0.5614 56.14%
Aromatase binding + 0.6621 66.21%
PPAR gamma + 0.6677 66.77%
Honey bee toxicity - 0.8560 85.60%
Biodegradation - 0.7500 75.00%
Crustacea aquatic toxicity + 0.6465 64.65%
Fish aquatic toxicity + 0.9125 91.25%

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 97.50% 96.09%
CHEMBL2581 P07339 Cathepsin D 97.33% 98.95%
CHEMBL3060 Q9Y345 Glycine transporter 2 97.15% 99.17%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 96.02% 91.11%
CHEMBL5255 O00206 Toll-like receptor 4 93.18% 92.50%
CHEMBL3714130 P46095 G-protein coupled receptor 6 89.41% 97.36%
CHEMBL4618 P09960 Leukotriene A4 hydrolase 88.30% 97.86%
CHEMBL335 P18031 Protein-tyrosine phosphatase 1B 88.26% 95.17%
CHEMBL3359 P21462 Formyl peptide receptor 1 87.86% 93.56%
CHEMBL4769 O95749 Geranylgeranyl pyrophosphate synthetase 87.16% 92.08%
CHEMBL253 P34972 Cannabinoid CB2 receptor 86.09% 97.25%
CHEMBL340 P08684 Cytochrome P450 3A4 85.90% 91.19%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 85.03% 90.71%
CHEMBL3130 O00329 PI3-kinase p110-delta subunit 84.86% 96.47%
CHEMBL2274 Q9H228 Sphingosine 1-phosphate receptor Edg-8 84.30% 100.00%
CHEMBL221 P23219 Cyclooxygenase-1 83.03% 90.17%
CHEMBL230 P35354 Cyclooxygenase-2 82.92% 89.63%
CHEMBL2001 Q9H244 Purinergic receptor P2Y12 82.84% 96.00%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 82.72% 96.77%
CHEMBL3401 O75469 Pregnane X receptor 81.99% 94.73%
CHEMBL4227 P25090 Lipoxin A4 receptor 81.90% 100.00%
CHEMBL4330 Q9NS75 Cysteinyl leukotriene receptor 2 81.22% 98.00%
CHEMBL4374 Q9Y5X4 Photoreceptor-specific nuclear receptor 81.15% 85.00%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 80.80% 99.23%
CHEMBL3892 Q99500 Sphingosine 1-phosphate receptor Edg-3 80.60% 97.29%
CHEMBL1293249 Q13887 Kruppel-like factor 5 80.16% 86.33%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 80.12% 95.89%

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.
Operculina macrocarpa

Cross-Links

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PubChem 20056190
LOTUS LTS0190094
wikiData Q104913447