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[4-[3,5-Diacetyloxy-6-methyl-4-(3,4,5-triacetyloxy-6-methyloxan-2-yl)oxyoxan-2-yl]oxy-6-(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 f52be50d-6ca0-4e60-980b-059fd02f8bee
Taxonomy Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > Oligosaccharides
IUPAC Name [4-[3,5-diacetyloxy-6-methyl-4-(3,4,5-triacetyloxy-6-methyloxan-2-yl)oxyoxan-2-yl]oxy-6-(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)OC(=O)C)OC4C(C(C(C(O4)C)OC(=O)C)OC(=O)C)OC(=O)C)OC(=O)C)O)O)O
SMILES (Isomeric) CCCCCCCCCCCCOC1C(C(C(C(O1)C)OC2C(C(C(C(O2)C)OC(=O)C)OC3C(C(C(C(O3)C)OC(=O)C)OC4C(C(C(C(O4)C)OC(=O)C)OC(=O)C)OC(=O)C)OC(=O)C)O)O)O
InChI InChI=1S/C48H78O23/c1-12-13-14-15-16-17-18-19-20-21-22-58-45-34(56)33(55)36(23(2)59-45)69-46-35(57)40(37(24(3)60-46)63-27(6)49)70-47-44(68-32(11)54)42(39(26(5)61-47)65-29(8)51)71-48-43(67-31(10)53)41(66-30(9)52)38(25(4)62-48)64-28(7)50/h23-26,33-48,55-57H,12-22H2,1-11H3
InChI Key SATJSENDFLNNKT-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C48H78O23
Molecular Weight 1023.10 g/mol
Exact Mass 1022.49338873 g/mol
Topological Polar Surface Area (TPSA) 292.00 Ų
XlogP 4.20
Atomic LogP (AlogP) 2.73
H-Bond Acceptor 23
H-Bond Donor 3
Rotatable Bonds 24

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of [4-[3,5-Diacetyloxy-6-methyl-4-(3,4,5-triacetyloxy-6-methyloxan-2-yl)oxyoxan-2-yl]oxy-6-(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 - 0.5000 50.00%
Caco-2 - 0.8614 86.14%
Blood Brain Barrier - 0.6250 62.50%
Human oral bioavailability - 0.7571 75.71%
Subcellular localzation Mitochondria 0.8873 88.73%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8725 87.25%
OATP1B3 inhibitior + 0.8346 83.46%
MATE1 inhibitior - 0.9800 98.00%
OCT2 inhibitior - 0.7250 72.50%
BSEP inhibitior + 0.9053 90.53%
P-glycoprotein inhibitior + 0.7454 74.54%
P-glycoprotein substrate - 0.7519 75.19%
CYP3A4 substrate + 0.6279 62.79%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8896 88.96%
CYP3A4 inhibition - 0.7015 70.15%
CYP2C9 inhibition - 0.8810 88.10%
CYP2C19 inhibition - 0.8033 80.33%
CYP2D6 inhibition - 0.9280 92.80%
CYP1A2 inhibition - 0.8341 83.41%
CYP2C8 inhibition - 0.6665 66.65%
CYP inhibitory promiscuity - 0.9457 94.57%
UGT catelyzed - 0.5000 50.00%
Carcinogenicity (binary) - 0.9500 95.00%
Carcinogenicity (trinary) Non-required 0.7180 71.80%
Eye corrosion - 0.9895 98.95%
Eye irritation - 0.9005 90.05%
Skin irritation - 0.7823 78.23%
Skin corrosion - 0.9632 96.32%
Ames mutagenesis - 0.8800 88.00%
Human Ether-a-go-go-Related Gene inhibition + 0.7560 75.60%
Micronuclear - 0.8400 84.00%
Hepatotoxicity - 0.5823 58.23%
skin sensitisation - 0.9324 93.24%
Respiratory toxicity - 0.8111 81.11%
Reproductive toxicity - 0.6667 66.67%
Mitochondrial toxicity - 0.5250 52.50%
Nephrotoxicity + 0.6459 64.59%
Acute Oral Toxicity (c) III 0.6874 68.74%
Estrogen receptor binding + 0.8241 82.41%
Androgen receptor binding - 0.4847 48.47%
Thyroid receptor binding - 0.5000 50.00%
Glucocorticoid receptor binding + 0.7357 73.57%
Aromatase binding + 0.6050 60.50%
PPAR gamma + 0.7635 76.35%
Honey bee toxicity - 0.8616 86.16%
Biodegradation - 0.7500 75.00%
Crustacea aquatic toxicity + 0.7379 73.79%
Fish aquatic toxicity + 0.9607 96.07%

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 96.09% 96.09%
CHEMBL3060 Q9Y345 Glycine transporter 2 95.45% 99.17%
CHEMBL2581 P07339 Cathepsin D 93.98% 98.95%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 92.13% 91.11%
CHEMBL3892 Q99500 Sphingosine 1-phosphate receptor Edg-3 88.62% 97.29%
CHEMBL3401 O75469 Pregnane X receptor 87.47% 94.73%
CHEMBL4769 O95749 Geranylgeranyl pyrophosphate synthetase 86.99% 92.08%
CHEMBL5255 O00206 Toll-like receptor 4 86.90% 92.50%
CHEMBL4793 Q86TI2 Dipeptidyl peptidase IX 85.42% 96.95%
CHEMBL2955 O95136 Sphingosine 1-phosphate receptor Edg-5 84.87% 92.86%
CHEMBL1293249 Q13887 Kruppel-like factor 5 84.30% 86.33%
CHEMBL2111367 P27986 PI3-kinase p110-alpha/p85-alpha 83.58% 94.33%
CHEMBL1293277 O15118 Niemann-Pick C1 protein 83.08% 81.11%
CHEMBL1806 P11388 DNA topoisomerase II alpha 83.05% 89.00%
CHEMBL2274 Q9H228 Sphingosine 1-phosphate receptor Edg-8 82.88% 100.00%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 82.65% 95.89%
CHEMBL2265 P23141 Acyl coenzyme A:cholesterol acyltransferase 81.94% 85.94%
CHEMBL3714130 P46095 G-protein coupled receptor 6 81.61% 97.36%
CHEMBL5043 Q6P179 Endoplasmic reticulum aminopeptidase 2 80.20% 91.81%

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 glauca

Cross-Links

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PubChem 85185140
LOTUS LTS0071393
wikiData Q105249142