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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] hexanoate

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 5ee2ca1b-6c9d-44a5-b667-1db8e1ed09c2
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] hexanoate
SMILES (Canonical) CCCCCC(=O)OC1C(C(OC(C1OC(=O)C(C)CC)OC2(C(C(C(O2)CO)O)O)CO)COC(=O)C(C)CC)OC(=O)CC(C)C
SMILES (Isomeric) CCCCCC(=O)OC1C(C(OC(C1OC(=O)C(C)CC)OC2(C(C(C(O2)CO)O)O)CO)COC(=O)C(C)CC)OC(=O)CC(C)C
InChI InChI=1S/C33H56O15/c1-8-11-12-13-23(36)44-27-26(45-24(37)14-18(4)5)22(16-42-30(40)19(6)9-2)43-32(28(27)46-31(41)20(7)10-3)48-33(17-35)29(39)25(38)21(15-34)47-33/h18-22,25-29,32,34-35,38-39H,8-17H2,1-7H3
InChI Key MREAITWKZWILOF-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C33H56O15
Molecular Weight 692.80 g/mol
Exact Mass 692.36192108 g/mol
Topological Polar Surface Area (TPSA) 214.00 Ų
XlogP 4.00
Atomic LogP (AlogP) 1.53
H-Bond Acceptor 15
H-Bond Donor 4
Rotatable Bonds 19

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] hexanoate

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 - 0.8454 84.54%
Blood Brain Barrier - 0.5000 50.00%
Human oral bioavailability - 0.7429 74.29%
Subcellular localzation Mitochondria 0.8712 87.12%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.7951 79.51%
OATP1B3 inhibitior + 0.9174 91.74%
MATE1 inhibitior - 0.9612 96.12%
OCT2 inhibitior - 0.5500 55.00%
BSEP inhibitior + 0.8940 89.40%
P-glycoprotein inhibitior + 0.7061 70.61%
P-glycoprotein substrate - 0.5554 55.54%
CYP3A4 substrate + 0.6606 66.06%
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 + 0.5000 50.00%
CYP inhibitory promiscuity - 0.9528 95.28%
UGT catelyzed - 0.6000 60.00%
Carcinogenicity (binary) - 0.9700 97.00%
Carcinogenicity (trinary) Non-required 0.6792 67.92%
Eye corrosion - 0.9884 98.84%
Eye irritation - 0.9148 91.48%
Skin irritation - 0.7796 77.96%
Skin corrosion - 0.9498 94.98%
Ames mutagenesis - 0.7600 76.00%
Human Ether-a-go-go-Related Gene inhibition - 0.4190 41.90%
Micronuclear - 0.8500 85.00%
Hepatotoxicity - 0.5948 59.48%
skin sensitisation - 0.9270 92.70%
Respiratory toxicity + 0.5889 58.89%
Reproductive toxicity - 0.7111 71.11%
Mitochondrial toxicity + 0.6125 61.25%
Nephrotoxicity - 0.5649 56.49%
Acute Oral Toxicity (c) III 0.5495 54.95%
Estrogen receptor binding + 0.7467 74.67%
Androgen receptor binding + 0.6544 65.44%
Thyroid receptor binding - 0.5293 52.93%
Glucocorticoid receptor binding + 0.7173 71.73%
Aromatase binding + 0.6462 64.62%
PPAR gamma + 0.5568 55.68%
Honey bee toxicity - 0.7970 79.70%
Biodegradation - 0.6750 67.50%
Crustacea aquatic toxicity - 0.5256 52.56%
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 98.24% 96.09%
CHEMBL2581 P07339 Cathepsin D 97.76% 98.95%
CHEMBL5255 O00206 Toll-like receptor 4 96.34% 92.50%
CHEMBL2996 Q05655 Protein kinase C delta 95.58% 97.79%
CHEMBL299 P17252 Protein kinase C alpha 95.54% 98.03%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 95.26% 91.11%
CHEMBL3060 Q9Y345 Glycine transporter 2 94.48% 99.17%
CHEMBL218 P21554 Cannabinoid CB1 receptor 94.28% 96.61%
CHEMBL1293316 Q9HBX9 Relaxin receptor 1 93.35% 82.50%
CHEMBL230 P35354 Cyclooxygenase-2 91.97% 89.63%
CHEMBL226 P30542 Adenosine A1 receptor 91.88% 95.93%
CHEMBL3892 Q99500 Sphingosine 1-phosphate receptor Edg-3 91.38% 97.29%
CHEMBL2955 O95136 Sphingosine 1-phosphate receptor Edg-5 90.74% 92.86%
CHEMBL253 P34972 Cannabinoid CB2 receptor 90.69% 97.25%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 90.47% 94.45%
CHEMBL3130 O00329 PI3-kinase p110-delta subunit 88.84% 96.47%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 88.22% 96.00%
CHEMBL3401 O75469 Pregnane X receptor 87.81% 94.73%
CHEMBL3475 P05121 Plasminogen activator inhibitor-1 87.44% 83.00%
CHEMBL3359 P21462 Formyl peptide receptor 1 87.07% 93.56%
CHEMBL2072 P35499 Sodium channel protein type IV alpha subunit 86.07% 92.32%
CHEMBL5163 Q9NY46 Sodium channel protein type III alpha subunit 84.78% 96.90%
CHEMBL4227 P25090 Lipoxin A4 receptor 84.35% 100.00%
CHEMBL2274 Q9H228 Sphingosine 1-phosphate receptor Edg-8 84.29% 100.00%
CHEMBL340 P08684 Cytochrome P450 3A4 83.17% 91.19%
CHEMBL4187 Q99250 Sodium channel protein type II alpha subunit 81.47% 95.50%
CHEMBL3137262 O60341 LSD1/CoREST complex 81.36% 97.09%
CHEMBL3267 P48736 PI3-kinase p110-gamma subunit 81.36% 95.71%
CHEMBL2111367 P27986 PI3-kinase p110-alpha/p85-alpha 80.73% 94.33%
CHEMBL3145 P42338 PI3-kinase p110-beta subunit 80.68% 98.75%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 80.31% 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.
There are no matching plants.

Cross-Links

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PubChem 162853633
LOTUS LTS0245700
wikiData Q104667511