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[2-[3,4-Dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy-3-(2-methylbutanoyloxy)-5-(3-methylbutanoyloxy)-6-(2-methylbutanoyloxymethyl)oxan-4-yl] octanoate

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 bc21cac4-fa36-43f1-b7be-e8a30d5d6941
Taxonomy Lipids and lipid-like molecules > Saccharolipids
IUPAC Name [2-[3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy-3-(2-methylbutanoyloxy)-5-(3-methylbutanoyloxy)-6-(2-methylbutanoyloxymethyl)oxan-4-yl] octanoate
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C35H60O15/c1-8-11-12-13-14-15-25(38)46-29-28(47-26(39)16-20(4)5)24(18-44-32(42)21(6)9-2)45-34(30(29)48-33(43)22(7)10-3)50-35(19-37)31(41)27(40)23(17-36)49-35/h20-24,27-31,34,36-37,40-41H,8-19H2,1-7H3
InChI Key LCSMIRWGKOPZRD-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C35H60O15
Molecular Weight 720.80 g/mol
Exact Mass 720.39322120 g/mol
Topological Polar Surface Area (TPSA) 214.00 Ų
XlogP 4.90
Atomic LogP (AlogP) 2.31
H-Bond Acceptor 15
H-Bond Donor 4
Rotatable Bonds 21

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of [2-[3,4-Dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy-3-(2-methylbutanoyloxy)-5-(3-methylbutanoyloxy)-6-(2-methylbutanoyloxymethyl)oxan-4-yl] octanoate

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption - 0.7312 73.12%
Caco-2 - 0.8538 85.38%
Blood Brain Barrier - 0.5000 50.00%
Human oral bioavailability - 0.8000 80.00%
Subcellular localzation Mitochondria 0.8712 87.12%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8031 80.31%
OATP1B3 inhibitior + 0.9174 91.74%
MATE1 inhibitior - 0.9612 96.12%
OCT2 inhibitior - 0.5500 55.00%
BSEP inhibitior + 0.9145 91.45%
P-glycoprotein inhibitior + 0.7242 72.42%
P-glycoprotein substrate - 0.5437 54.37%
CYP3A4 substrate + 0.6658 66.58%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8932 89.32%
CYP3A4 inhibition - 0.6515 65.15%
CYP2C9 inhibition - 0.8259 82.59%
CYP2C19 inhibition - 0.8359 83.59%
CYP2D6 inhibition - 0.9350 93.50%
CYP1A2 inhibition - 0.8883 88.83%
CYP2C8 inhibition + 0.5245 52.45%
CYP inhibitory promiscuity - 0.9528 95.28%
UGT catelyzed - 0.7000 70.00%
Carcinogenicity (binary) - 0.9700 97.00%
Carcinogenicity (trinary) Non-required 0.6792 67.92%
Eye corrosion - 0.9884 98.84%
Eye irritation - 0.9105 91.05%
Skin irritation - 0.7796 77.96%
Skin corrosion - 0.9498 94.98%
Ames mutagenesis - 0.7900 79.00%
Human Ether-a-go-go-Related Gene inhibition - 0.4424 44.24%
Micronuclear - 0.8500 85.00%
Hepatotoxicity - 0.5948 59.48%
skin sensitisation - 0.9270 92.70%
Respiratory toxicity + 0.5778 57.78%
Reproductive toxicity - 0.7111 71.11%
Mitochondrial toxicity + 0.6125 61.25%
Nephrotoxicity - 0.5631 56.31%
Acute Oral Toxicity (c) III 0.5495 54.95%
Estrogen receptor binding + 0.7492 74.92%
Androgen receptor binding + 0.6660 66.60%
Thyroid receptor binding - 0.5419 54.19%
Glucocorticoid receptor binding + 0.7109 71.09%
Aromatase binding + 0.6228 62.28%
PPAR gamma + 0.5553 55.53%
Honey bee toxicity - 0.7995 79.95%
Biodegradation - 0.6750 67.50%
Crustacea aquatic toxicity + 0.5597 55.97%
Fish aquatic toxicity + 0.9082 90.82%

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 98.49% 96.09%
CHEMBL2581 P07339 Cathepsin D 97.77% 98.95%
CHEMBL2996 Q05655 Protein kinase C delta 96.71% 97.79%
CHEMBL5255 O00206 Toll-like receptor 4 96.67% 92.50%
CHEMBL299 P17252 Protein kinase C alpha 96.33% 98.03%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 95.99% 91.11%
CHEMBL3060 Q9Y345 Glycine transporter 2 95.32% 99.17%
CHEMBL2955 O95136 Sphingosine 1-phosphate receptor Edg-5 94.33% 92.86%
CHEMBL3892 Q99500 Sphingosine 1-phosphate receptor Edg-3 94.10% 97.29%
CHEMBL230 P35354 Cyclooxygenase-2 93.86% 89.63%
CHEMBL1293316 Q9HBX9 Relaxin receptor 1 93.26% 82.50%
CHEMBL226 P30542 Adenosine A1 receptor 91.65% 95.93%
CHEMBL218 P21554 Cannabinoid CB1 receptor 91.02% 96.61%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 90.15% 94.45%
CHEMBL3130 O00329 PI3-kinase p110-delta subunit 89.07% 96.47%
CHEMBL3475 P05121 Plasminogen activator inhibitor-1 88.74% 83.00%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 88.22% 96.00%
CHEMBL3401 O75469 Pregnane X receptor 87.91% 94.73%
CHEMBL3359 P21462 Formyl peptide receptor 1 87.07% 93.56%
CHEMBL2274 Q9H228 Sphingosine 1-phosphate receptor Edg-8 86.86% 100.00%
CHEMBL2072 P35499 Sodium channel protein type IV alpha subunit 86.07% 92.32%
CHEMBL4227 P25090 Lipoxin A4 receptor 84.80% 100.00%
CHEMBL5163 Q9NY46 Sodium channel protein type III alpha subunit 84.78% 96.90%
CHEMBL4769 O95749 Geranylgeranyl pyrophosphate synthetase 84.58% 92.08%
CHEMBL340 P08684 Cytochrome P450 3A4 83.17% 91.19%
CHEMBL253 P34972 Cannabinoid CB2 receptor 82.75% 97.25%
CHEMBL4187 Q99250 Sodium channel protein type II alpha subunit 82.66% 95.50%
CHEMBL3267 P48736 PI3-kinase p110-gamma subunit 81.80% 95.71%
CHEMBL2265 P23141 Acyl coenzyme A:cholesterol acyltransferase 81.59% 85.94%
CHEMBL3137262 O60341 LSD1/CoREST complex 81.36% 97.09%
CHEMBL2111367 P27986 PI3-kinase p110-alpha/p85-alpha 80.73% 94.33%
CHEMBL1075162 Q13304 Uracil nucleotide/cysteinyl leukotriene receptor 80.46% 80.33%
CHEMBL2885 P07451 Carbonic anhydrase III 80.44% 87.45%

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.
There are no matching plants.

Cross-Links

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PubChem 162873546
LOTUS LTS0171956
wikiData Q104667749