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[3-Acetyloxy-6-hexadecoxy-4-hydroxy-5-(3,4,5-triacetyloxy-6-methyloxan-2-yl)oxyoxan-2-yl]methyl 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 bb9ab787-5ec5-40e6-b5d7-cc8b60954836
Taxonomy Organic acids and derivatives > Carboxylic acids and derivatives > Pentacarboxylic acids and derivatives
IUPAC Name [3-acetyloxy-6-hexadecoxy-4-hydroxy-5-(3,4,5-triacetyloxy-6-methyloxan-2-yl)oxyoxan-2-yl]methyl acetate
SMILES (Canonical) CCCCCCCCCCCCCCCCOC1C(C(C(C(O1)COC(=O)C)OC(=O)C)O)OC2C(C(C(C(O2)C)OC(=O)C)OC(=O)C)OC(=O)C
SMILES (Isomeric) CCCCCCCCCCCCCCCCOC1C(C(C(C(O1)COC(=O)C)OC(=O)C)O)OC2C(C(C(C(O2)C)OC(=O)C)OC(=O)C)OC(=O)C
InChI InChI=1S/C38H64O15/c1-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-45-37-34(31(44)33(49-27(5)41)30(52-37)23-46-25(3)39)53-38-36(51-29(7)43)35(50-28(6)42)32(24(2)47-38)48-26(4)40/h24,30-38,44H,8-23H2,1-7H3
InChI Key UWTSJCPRCZLSPA-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C38H64O15
Molecular Weight 760.90 g/mol
Exact Mass 760.42452133 g/mol
Topological Polar Surface Area (TPSA) 189.00 Ų
XlogP 6.90
Atomic LogP (AlogP) 4.99
H-Bond Acceptor 15
H-Bond Donor 1
Rotatable Bonds 24

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of [3-Acetyloxy-6-hexadecoxy-4-hydroxy-5-(3,4,5-triacetyloxy-6-methyloxan-2-yl)oxyoxan-2-yl]methyl acetate

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.7178 71.78%
Caco-2 - 0.8348 83.48%
Blood Brain Barrier + 0.7000 70.00%
Human oral bioavailability - 0.7571 75.71%
Subcellular localzation Mitochondria 0.8497 84.97%
OATP2B1 inhibitior - 0.7192 71.92%
OATP1B1 inhibitior + 0.8541 85.41%
OATP1B3 inhibitior + 0.8763 87.63%
MATE1 inhibitior - 0.9800 98.00%
OCT2 inhibitior - 0.6500 65.00%
BSEP inhibitior + 0.9680 96.80%
P-glycoprotein inhibitior + 0.7514 75.14%
P-glycoprotein substrate - 0.7803 78.03%
CYP3A4 substrate + 0.6471 64.71%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8868 88.68%
CYP3A4 inhibition - 0.7071 70.71%
CYP2C9 inhibition - 0.8858 88.58%
CYP2C19 inhibition - 0.7375 73.75%
CYP2D6 inhibition - 0.9380 93.80%
CYP1A2 inhibition - 0.8960 89.60%
CYP2C8 inhibition - 0.6337 63.37%
CYP inhibitory promiscuity - 0.9214 92.14%
UGT catelyzed + 0.6000 60.00%
Carcinogenicity (binary) - 0.9500 95.00%
Carcinogenicity (trinary) Non-required 0.6505 65.05%
Eye corrosion - 0.9857 98.57%
Eye irritation - 0.8964 89.64%
Skin irritation - 0.7877 78.77%
Skin corrosion - 0.9653 96.53%
Ames mutagenesis - 0.8700 87.00%
Human Ether-a-go-go-Related Gene inhibition - 0.4532 45.32%
Micronuclear - 0.8100 81.00%
Hepatotoxicity - 0.5573 55.73%
skin sensitisation - 0.9523 95.23%
Respiratory toxicity - 0.7556 75.56%
Reproductive toxicity - 0.6667 66.67%
Mitochondrial toxicity - 0.6125 61.25%
Nephrotoxicity + 0.5079 50.79%
Acute Oral Toxicity (c) III 0.6669 66.69%
Estrogen receptor binding + 0.7861 78.61%
Androgen receptor binding - 0.5638 56.38%
Thyroid receptor binding - 0.5938 59.38%
Glucocorticoid receptor binding + 0.6077 60.77%
Aromatase binding + 0.5265 52.65%
PPAR gamma + 0.6303 63.03%
Honey bee toxicity - 0.8627 86.27%
Biodegradation - 0.7000 70.00%
Crustacea aquatic toxicity + 0.7314 73.14%
Fish aquatic toxicity + 0.9403 94.03%

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 97.21% 96.09%
CHEMBL3060 Q9Y345 Glycine transporter 2 93.92% 99.17%
CHEMBL2581 P07339 Cathepsin D 93.34% 98.95%
CHEMBL253 P34972 Cannabinoid CB2 receptor 92.52% 97.25%
CHEMBL5255 O00206 Toll-like receptor 4 92.35% 92.50%
CHEMBL3401 O75469 Pregnane X receptor 91.49% 94.73%
CHEMBL3892 Q99500 Sphingosine 1-phosphate receptor Edg-3 90.60% 97.29%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 88.38% 91.11%
CHEMBL4793 Q86TI2 Dipeptidyl peptidase IX 87.23% 96.95%
CHEMBL4769 O95749 Geranylgeranyl pyrophosphate synthetase 85.70% 92.08%
CHEMBL1806 P11388 DNA topoisomerase II alpha 84.89% 89.00%
CHEMBL340 P08684 Cytochrome P450 3A4 84.55% 91.19%
CHEMBL3475 P05121 Plasminogen activator inhibitor-1 84.24% 83.00%
CHEMBL2274 Q9H228 Sphingosine 1-phosphate receptor Edg-8 84.06% 100.00%
CHEMBL2111367 P27986 PI3-kinase p110-alpha/p85-alpha 83.93% 94.33%
CHEMBL1075162 Q13304 Uracil nucleotide/cysteinyl leukotriene receptor 82.08% 80.33%
CHEMBL2955 O95136 Sphingosine 1-phosphate receptor Edg-5 81.97% 92.86%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 81.39% 96.77%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 81.25% 95.89%
CHEMBL3714130 P46095 G-protein coupled receptor 6 80.90% 97.36%
CHEMBL1293249 Q13887 Kruppel-like factor 5 80.87% 86.33%
CHEMBL2265 P23141 Acyl coenzyme A:cholesterol acyltransferase 80.59% 85.94%
CHEMBL226 P30542 Adenosine A1 receptor 80.40% 95.93%

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.
Matayba guianensis

Cross-Links

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PubChem 73000841
LOTUS LTS0127908
wikiData Q105280547