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[(2R,3R,4S,5R,6R)-2-[(2S,3S,4S,5R)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy-3,5-bis[[(2R)-2-methylbutanoyl]oxy]-6-[[(2R)-2-methylbutanoyl]oxymethyl]oxan-4-yl] pentanoate

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 3edc2846-6e51-4831-8624-448ea017ac65
Taxonomy Lipids and lipid-like molecules > Saccharolipids
IUPAC Name [(2R,3R,4S,5R,6R)-2-[(2S,3S,4S,5R)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy-3,5-bis[[(2R)-2-methylbutanoyl]oxy]-6-[[(2R)-2-methylbutanoyl]oxymethyl]oxan-4-yl] pentanoate
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C32H54O15/c1-8-12-13-22(35)43-25-24(44-29(39)18(6)10-3)21(15-41-28(38)17(5)9-2)42-31(26(25)45-30(40)19(7)11-4)47-32(16-34)27(37)23(36)20(14-33)46-32/h17-21,23-27,31,33-34,36-37H,8-16H2,1-7H3/t17-,18-,19-,20-,21-,23-,24-,25+,26-,27+,31-,32+/m1/s1
InChI Key ORCCWGPEHZAJQX-BUYWVMKSSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C32H54O15
Molecular Weight 678.80 g/mol
Exact Mass 678.34627101 g/mol
Topological Polar Surface Area (TPSA) 214.00 Ų
XlogP 3.60
Atomic LogP (AlogP) 1.14
H-Bond Acceptor 15
H-Bond Donor 4
Rotatable Bonds 18

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of [(2R,3R,4S,5R,6R)-2-[(2S,3S,4S,5R)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy-3,5-bis[[(2R)-2-methylbutanoyl]oxy]-6-[[(2R)-2-methylbutanoyl]oxymethyl]oxan-4-yl] pentanoate

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption - 0.8172 81.72%
Caco-2 - 0.8436 84.36%
Blood Brain Barrier - 0.5000 50.00%
Human oral bioavailability - 0.7571 75.71%
Subcellular localzation Mitochondria 0.8243 82.43%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.7978 79.78%
OATP1B3 inhibitior + 0.9180 91.80%
MATE1 inhibitior - 0.9612 96.12%
OCT2 inhibitior - 0.5750 57.50%
BSEP inhibitior + 0.9221 92.21%
P-glycoprotein inhibitior + 0.7016 70.16%
P-glycoprotein substrate - 0.6792 67.92%
CYP3A4 substrate + 0.6391 63.91%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8932 89.32%
CYP3A4 inhibition - 0.7635 76.35%
CYP2C9 inhibition - 0.8666 86.66%
CYP2C19 inhibition - 0.8642 86.42%
CYP2D6 inhibition - 0.9450 94.50%
CYP1A2 inhibition - 0.8732 87.32%
CYP2C8 inhibition - 0.5675 56.75%
CYP inhibitory promiscuity - 0.9518 95.18%
UGT catelyzed - 0.7000 70.00%
Carcinogenicity (binary) - 0.9600 96.00%
Carcinogenicity (trinary) Non-required 0.6906 69.06%
Eye corrosion - 0.9889 98.89%
Eye irritation - 0.9111 91.11%
Skin irritation - 0.7648 76.48%
Skin corrosion - 0.9421 94.21%
Ames mutagenesis - 0.7437 74.37%
Human Ether-a-go-go-Related Gene inhibition - 0.4044 40.44%
Micronuclear - 0.8500 85.00%
Hepatotoxicity - 0.6574 65.74%
skin sensitisation - 0.9366 93.66%
Respiratory toxicity + 0.6111 61.11%
Reproductive toxicity - 0.7111 71.11%
Mitochondrial toxicity + 0.6250 62.50%
Nephrotoxicity - 0.5805 58.05%
Acute Oral Toxicity (c) III 0.5361 53.61%
Estrogen receptor binding + 0.7412 74.12%
Androgen receptor binding + 0.5911 59.11%
Thyroid receptor binding - 0.5299 52.99%
Glucocorticoid receptor binding + 0.7214 72.14%
Aromatase binding + 0.6480 64.80%
PPAR gamma + 0.5435 54.35%
Honey bee toxicity - 0.8180 81.80%
Biodegradation - 0.7000 70.00%
Crustacea aquatic toxicity - 0.5700 57.00%
Fish aquatic toxicity + 0.7369 73.69%

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 98.19% 96.09%
CHEMBL2581 P07339 Cathepsin D 97.21% 98.95%
CHEMBL218 P21554 Cannabinoid CB1 receptor 96.44% 96.61%
CHEMBL5255 O00206 Toll-like receptor 4 94.85% 92.50%
CHEMBL2996 Q05655 Protein kinase C delta 94.33% 97.79%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 93.70% 91.11%
CHEMBL1293316 Q9HBX9 Relaxin receptor 1 93.35% 82.50%
CHEMBL299 P17252 Protein kinase C alpha 93.30% 98.03%
CHEMBL3060 Q9Y345 Glycine transporter 2 91.27% 99.17%
CHEMBL226 P30542 Adenosine A1 receptor 90.19% 95.93%
CHEMBL253 P34972 Cannabinoid CB2 receptor 89.51% 97.25%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 89.27% 94.45%
CHEMBL3359 P21462 Formyl peptide receptor 1 87.60% 93.56%
CHEMBL3130 O00329 PI3-kinase p110-delta subunit 86.35% 96.47%
CHEMBL2955 O95136 Sphingosine 1-phosphate receptor Edg-5 86.27% 92.86%
CHEMBL3475 P05121 Plasminogen activator inhibitor-1 86.18% 83.00%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 85.59% 96.00%
CHEMBL4227 P25090 Lipoxin A4 receptor 85.39% 100.00%
CHEMBL2072 P35499 Sodium channel protein type IV alpha subunit 85.13% 92.32%
CHEMBL3880 P07900 Heat shock protein HSP 90-alpha 85.06% 96.21%
CHEMBL3892 Q99500 Sphingosine 1-phosphate receptor Edg-3 84.89% 97.29%
CHEMBL3401 O75469 Pregnane X receptor 83.81% 94.73%
CHEMBL5163 Q9NY46 Sodium channel protein type III alpha subunit 83.33% 96.90%
CHEMBL340 P08684 Cytochrome P450 3A4 83.17% 91.19%
CHEMBL3145 P42338 PI3-kinase p110-beta subunit 82.05% 98.75%
CHEMBL3137262 O60341 LSD1/CoREST complex 80.82% 97.09%
CHEMBL3267 P48736 PI3-kinase p110-gamma subunit 80.44% 95.71%
CHEMBL4187 Q99250 Sodium channel protein type II alpha subunit 80.42% 95.50%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 80.31% 92.62%
CHEMBL2274 Q9H228 Sphingosine 1-phosphate receptor Edg-8 80.07% 100.00%
CHEMBL2111367 P27986 PI3-kinase p110-alpha/p85-alpha 80.02% 94.33%

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 163027649
LOTUS LTS0274289
wikiData Q104667875