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[2-[3,4-Dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy-3,5-bis(2-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 121b2caf-e452-4d1c-92d8-043a2e25d9a2
Taxonomy Lipids and lipid-like molecules > Saccharolipids
IUPAC Name [2-[3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy-3,5-bis(2-methylbutanoyloxy)-6-(2-methylbutanoyloxymethyl)oxan-4-yl] octanoate
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C35H60O15/c1-8-12-13-14-15-16-25(38)46-28-27(47-32(42)21(6)10-3)24(18-44-31(41)20(5)9-2)45-34(29(28)48-33(43)22(7)11-4)50-35(19-37)30(40)26(39)23(17-36)49-35/h20-24,26-30,34,36-37,39-40H,8-19H2,1-7H3
InChI Key FHRBTEWHQTUUPP-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 5.20
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-3,5-bis(2-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 - 0.7925 79.25%
Caco-2 - 0.8527 85.27%
Blood Brain Barrier - 0.5500 55.00%
Human oral bioavailability - 0.8000 80.00%
Subcellular localzation Mitochondria 0.8493 84.93%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8113 81.13%
OATP1B3 inhibitior + 0.9306 93.06%
MATE1 inhibitior - 0.9612 96.12%
OCT2 inhibitior - 0.5500 55.00%
BSEP inhibitior + 0.9452 94.52%
P-glycoprotein inhibitior + 0.7290 72.90%
P-glycoprotein substrate - 0.6322 63.22%
CYP3A4 substrate + 0.6465 64.65%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8932 89.32%
CYP3A4 inhibition - 0.7022 70.22%
CYP2C9 inhibition - 0.8688 86.88%
CYP2C19 inhibition - 0.8378 83.78%
CYP2D6 inhibition - 0.9391 93.91%
CYP1A2 inhibition - 0.8829 88.29%
CYP2C8 inhibition + 0.4634 46.34%
CYP inhibitory promiscuity - 0.9525 95.25%
UGT catelyzed - 0.7000 70.00%
Carcinogenicity (binary) - 0.9700 97.00%
Carcinogenicity (trinary) Non-required 0.6908 69.08%
Eye corrosion - 0.9894 98.94%
Eye irritation - 0.9118 91.18%
Skin irritation - 0.7576 75.76%
Skin corrosion - 0.9511 95.11%
Ames mutagenesis - 0.8600 86.00%
Human Ether-a-go-go-Related Gene inhibition - 0.4208 42.08%
Micronuclear - 0.8700 87.00%
Hepatotoxicity - 0.6198 61.98%
skin sensitisation - 0.9413 94.13%
Respiratory toxicity + 0.5778 57.78%
Reproductive toxicity - 0.7222 72.22%
Mitochondrial toxicity + 0.6375 63.75%
Nephrotoxicity - 0.5918 59.18%
Acute Oral Toxicity (c) III 0.4950 49.50%
Estrogen receptor binding + 0.7351 73.51%
Androgen receptor binding + 0.6243 62.43%
Thyroid receptor binding - 0.5474 54.74%
Glucocorticoid receptor binding + 0.7051 70.51%
Aromatase binding + 0.6288 62.88%
PPAR gamma + 0.5425 54.25%
Honey bee toxicity - 0.8235 82.35%
Biodegradation - 0.6250 62.50%
Crustacea aquatic toxicity + 0.5697 56.97%
Fish aquatic toxicity + 0.8781 87.81%

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 98.47% 96.09%
CHEMBL2581 P07339 Cathepsin D 97.25% 98.95%
CHEMBL5255 O00206 Toll-like receptor 4 96.56% 92.50%
CHEMBL2996 Q05655 Protein kinase C delta 96.17% 97.79%
CHEMBL299 P17252 Protein kinase C alpha 95.87% 98.03%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 95.76% 91.11%
CHEMBL3060 Q9Y345 Glycine transporter 2 95.11% 99.17%
CHEMBL2955 O95136 Sphingosine 1-phosphate receptor Edg-5 94.37% 92.86%
CHEMBL218 P21554 Cannabinoid CB1 receptor 93.93% 96.61%
CHEMBL1293316 Q9HBX9 Relaxin receptor 1 93.26% 82.50%
CHEMBL3892 Q99500 Sphingosine 1-phosphate receptor Edg-3 92.48% 97.29%
CHEMBL230 P35354 Cyclooxygenase-2 92.18% 89.63%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 89.82% 94.45%
CHEMBL3475 P05121 Plasminogen activator inhibitor-1 89.79% 83.00%
CHEMBL226 P30542 Adenosine A1 receptor 88.74% 95.93%
CHEMBL3359 P21462 Formyl peptide receptor 1 87.60% 93.56%
CHEMBL3130 O00329 PI3-kinase p110-delta subunit 87.44% 96.47%
CHEMBL3401 O75469 Pregnane X receptor 87.33% 94.73%
CHEMBL4227 P25090 Lipoxin A4 receptor 86.70% 100.00%
CHEMBL253 P34972 Cannabinoid CB2 receptor 86.62% 97.25%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 86.54% 96.00%
CHEMBL2274 Q9H228 Sphingosine 1-phosphate receptor Edg-8 85.79% 100.00%
CHEMBL2072 P35499 Sodium channel protein type IV alpha subunit 84.01% 92.32%
CHEMBL5163 Q9NY46 Sodium channel protein type III alpha subunit 83.33% 96.90%
CHEMBL340 P08684 Cytochrome P450 3A4 83.17% 91.19%
CHEMBL4769 O95749 Geranylgeranyl pyrophosphate synthetase 82.85% 92.08%
CHEMBL2265 P23141 Acyl coenzyme A:cholesterol acyltransferase 82.83% 85.94%
CHEMBL4187 Q99250 Sodium channel protein type II alpha subunit 82.52% 95.50%
CHEMBL2885 P07451 Carbonic anhydrase III 81.91% 87.45%
CHEMBL3145 P42338 PI3-kinase p110-beta subunit 81.72% 98.75%
CHEMBL3267 P48736 PI3-kinase p110-gamma subunit 81.62% 95.71%
CHEMBL2111367 P27986 PI3-kinase p110-alpha/p85-alpha 81.17% 94.33%
CHEMBL3137262 O60341 LSD1/CoREST complex 80.82% 97.09%

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 162926491
LOTUS LTS0170996
wikiData Q104667638