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[(2S,3S,4S,5R,6S)-4-[(2S,3R,4R,5S,6S)-3-acetyloxy-5-hydroxy-6-methyl-4-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-6-[(2S,3R,4R,5R,6R)-6-dodecoxy-4,5-dihydroxy-2-methyloxan-3-yl]oxy-5-hydroxy-2-methyloxan-3-yl] acetate

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 b0ee2ce0-24ee-48af-ba77-b58a386c244c
Taxonomy Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > Oligosaccharides
IUPAC Name [(2S,3S,4S,5R,6S)-4-[(2S,3R,4R,5S,6S)-3-acetyloxy-5-hydroxy-6-methyl-4-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-6-[(2S,3R,4R,5R,6R)-6-dodecoxy-4,5-dihydroxy-2-methyloxan-3-yl]oxy-5-hydroxy-2-methyloxan-3-yl] acetate
SMILES (Canonical) CCCCCCCCCCCCOC1C(C(C(C(O1)C)OC2C(C(C(C(O2)C)OC(=O)C)OC3C(C(C(C(O3)C)O)OC4C(C(C(C(O4)C)O)O)O)OC(=O)C)O)O)O
SMILES (Isomeric) CCCCCCCCCCCCO[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)C)O[C@H]2[C@@H]([C@@H]([C@H]([C@@H](O2)C)OC(=O)C)O[C@H]3[C@@H]([C@@H]([C@H]([C@@H](O3)C)O)O[C@H]4[C@@H]([C@@H]([C@H]([C@@H](O4)C)O)O)O)OC(=O)C)O)O)O
InChI InChI=1S/C40H70O19/c1-8-9-10-11-12-13-14-15-16-17-18-50-37-30(48)28(46)32(21(4)53-37)57-39-31(49)35(33(22(5)54-39)55-23(6)41)59-40-36(56-24(7)42)34(26(44)20(3)52-40)58-38-29(47)27(45)25(43)19(2)51-38/h19-22,25-40,43-49H,8-18H2,1-7H3/t19-,20-,21-,22-,25-,26-,27+,28+,29+,30+,31+,32-,33-,34+,35-,36+,37+,38-,39-,40-/m0/s1
InChI Key QIUNGNZUSIAZDW-IDTZCGPVSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C40H70O19
Molecular Weight 855.00 g/mol
Exact Mass 854.45113000 g/mol
Topological Polar Surface Area (TPSA) 268.00 Ų
XlogP 1.90
Atomic LogP (AlogP) 0.45
H-Bond Acceptor 19
H-Bond Donor 7
Rotatable Bonds 20

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of [(2S,3S,4S,5R,6S)-4-[(2S,3R,4R,5S,6S)-3-acetyloxy-5-hydroxy-6-methyl-4-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-6-[(2S,3R,4R,5R,6R)-6-dodecoxy-4,5-dihydroxy-2-methyloxan-3-yl]oxy-5-hydroxy-2-methyloxan-3-yl] acetate

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption - 0.7187 71.87%
Caco-2 - 0.8702 87.02%
Blood Brain Barrier - 0.6000 60.00%
Human oral bioavailability - 0.7143 71.43%
Subcellular localzation Mitochondria 0.8678 86.78%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8715 87.15%
OATP1B3 inhibitior + 0.8516 85.16%
MATE1 inhibitior - 0.9800 98.00%
OCT2 inhibitior - 0.6750 67.50%
BSEP inhibitior + 0.8521 85.21%
P-glycoprotein inhibitior + 0.7088 70.88%
P-glycoprotein substrate - 0.6912 69.12%
CYP3A4 substrate + 0.6277 62.77%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8896 88.96%
CYP3A4 inhibition - 0.6456 64.56%
CYP2C9 inhibition - 0.8759 87.59%
CYP2C19 inhibition - 0.8141 81.41%
CYP2D6 inhibition - 0.9231 92.31%
CYP1A2 inhibition - 0.8775 87.75%
CYP2C8 inhibition - 0.6466 64.66%
CYP inhibitory promiscuity - 0.9335 93.35%
UGT catelyzed + 0.6000 60.00%
Carcinogenicity (binary) - 0.9800 98.00%
Carcinogenicity (trinary) Non-required 0.7434 74.34%
Eye corrosion - 0.9896 98.96%
Eye irritation - 0.9037 90.37%
Skin irritation - 0.7766 77.66%
Skin corrosion - 0.9610 96.10%
Ames mutagenesis - 0.8200 82.00%
Human Ether-a-go-go-Related Gene inhibition + 0.6535 65.35%
Micronuclear - 0.8400 84.00%
Hepatotoxicity - 0.6323 63.23%
skin sensitisation - 0.9147 91.47%
Respiratory toxicity - 0.7556 75.56%
Reproductive toxicity - 0.6667 66.67%
Mitochondrial toxicity - 0.5375 53.75%
Nephrotoxicity + 0.4712 47.12%
Acute Oral Toxicity (c) III 0.6856 68.56%
Estrogen receptor binding + 0.7996 79.96%
Androgen receptor binding - 0.5278 52.78%
Thyroid receptor binding - 0.5868 58.68%
Glucocorticoid receptor binding + 0.5801 58.01%
Aromatase binding + 0.6153 61.53%
PPAR gamma + 0.6868 68.68%
Honey bee toxicity - 0.8420 84.20%
Biodegradation - 0.6250 62.50%
Crustacea aquatic toxicity + 0.7584 75.84%
Fish aquatic toxicity + 0.9516 95.16%

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 96.20% 96.09%
CHEMBL3060 Q9Y345 Glycine transporter 2 95.27% 99.17%
CHEMBL2581 P07339 Cathepsin D 93.76% 98.95%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 91.67% 91.11%
CHEMBL3892 Q99500 Sphingosine 1-phosphate receptor Edg-3 89.28% 97.29%
CHEMBL3401 O75469 Pregnane X receptor 87.41% 94.73%
CHEMBL4769 O95749 Geranylgeranyl pyrophosphate synthetase 86.99% 92.08%
CHEMBL5255 O00206 Toll-like receptor 4 86.73% 92.50%
CHEMBL1293277 O15118 Niemann-Pick C1 protein 85.34% 81.11%
CHEMBL4793 Q86TI2 Dipeptidyl peptidase IX 85.21% 96.95%
CHEMBL1293249 Q13887 Kruppel-like factor 5 85.06% 86.33%
CHEMBL1806 P11388 DNA topoisomerase II alpha 84.13% 89.00%
CHEMBL2955 O95136 Sphingosine 1-phosphate receptor Edg-5 84.10% 92.86%
CHEMBL2111367 P27986 PI3-kinase p110-alpha/p85-alpha 83.58% 94.33%
CHEMBL2274 Q9H228 Sphingosine 1-phosphate receptor Edg-8 82.91% 100.00%
CHEMBL3714130 P46095 G-protein coupled receptor 6 82.12% 97.36%
CHEMBL253 P34972 Cannabinoid CB2 receptor 81.24% 97.25%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 81.09% 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.
Cleistopholis patens

Cross-Links

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PubChem 163076645
LOTUS LTS0208568
wikiData Q105221802