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[6-[2-[3-[3,4-Dihydroxy-6-(hydroxymethyl)-5-(2-methylbut-2-enoyloxy)oxan-2-yl]oxy-4,5-dihydroxy-6-(2-methylbut-2-enoyloxymethyl)oxan-2-yl]oxy-4,5-dihydroxy-6-(2-methylbut-2-enoyloxymethyl)oxan-3-yl]oxy-5-hydroxy-2-(hydroxymethyl)-4-(2-methylbut-2-enoyloxy)oxan-3-yl] 2-ethylbut-2-enoate

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 da29bca4-1e13-481d-8322-e9a451f54911
Taxonomy Lipids and lipid-like molecules > Saccharolipids
IUPAC Name [6-[2-[3-[3,4-dihydroxy-6-(hydroxymethyl)-5-(2-methylbut-2-enoyloxy)oxan-2-yl]oxy-4,5-dihydroxy-6-(2-methylbut-2-enoyloxymethyl)oxan-2-yl]oxy-4,5-dihydroxy-6-(2-methylbut-2-enoyloxymethyl)oxan-3-yl]oxy-5-hydroxy-2-(hydroxymethyl)-4-(2-methylbut-2-enoyloxy)oxan-3-yl] 2-ethylbut-2-enoate
SMILES (Canonical) CCC(=CC)C(=O)OC1C(OC(C(C1OC(=O)C(=CC)C)O)OC2C(C(C(OC2OC3C(C(C(C(O3)COC(=O)C(=CC)C)O)O)OC4C(C(C(C(O4)CO)OC(=O)C(=CC)C)O)O)COC(=O)C(=CC)C)O)O)CO
SMILES (Isomeric) CCC(=CC)C(=O)OC1C(OC(C(C1OC(=O)C(=CC)C)O)OC2C(C(C(OC2OC3C(C(C(C(O3)COC(=O)C(=CC)C)O)O)OC4C(C(C(C(O4)CO)OC(=O)C(=CC)C)O)O)COC(=O)C(=CC)C)O)O)CO
InChI InChI=1S/C50H74O26/c1-11-21(7)42(60)65-19-28-30(53)32(55)40(74-47-35(58)34(57)37(26(17-51)67-47)71-44(62)23(9)13-3)49(69-28)76-50-41(33(56)31(54)29(70-50)20-66-43(61)22(8)12-2)75-48-36(59)39(73-45(63)24(10)14-4)38(27(18-52)68-48)72-46(64)25(15-5)16-6/h11-15,26-41,47-59H,16-20H2,1-10H3
InChI Key LRNGEJFMROVYOC-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C50H74O26
Molecular Weight 1091.10 g/mol
Exact Mass 1090.44683246 g/mol
Topological Polar Surface Area (TPSA) 378.00 Ų
XlogP -0.30
Atomic LogP (AlogP) -1.77
H-Bond Acceptor 26
H-Bond Donor 9
Rotatable Bonds 21

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of [6-[2-[3-[3,4-Dihydroxy-6-(hydroxymethyl)-5-(2-methylbut-2-enoyloxy)oxan-2-yl]oxy-4,5-dihydroxy-6-(2-methylbut-2-enoyloxymethyl)oxan-2-yl]oxy-4,5-dihydroxy-6-(2-methylbut-2-enoyloxymethyl)oxan-3-yl]oxy-5-hydroxy-2-(hydroxymethyl)-4-(2-methylbut-2-enoyloxy)oxan-3-yl] 2-ethylbut-2-enoate

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.6044 60.44%
Caco-2 - 0.8642 86.42%
Blood Brain Barrier - 0.5500 55.00%
Human oral bioavailability - 0.8429 84.29%
Subcellular localzation Mitochondria 0.8252 82.52%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8436 84.36%
OATP1B3 inhibitior + 0.9087 90.87%
MATE1 inhibitior - 0.8612 86.12%
OCT2 inhibitior - 0.8750 87.50%
BSEP inhibitior + 0.8474 84.74%
P-glycoprotein inhibitior + 0.7397 73.97%
P-glycoprotein substrate - 0.7865 78.65%
CYP3A4 substrate + 0.6364 63.64%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8813 88.13%
CYP3A4 inhibition - 0.8627 86.27%
CYP2C9 inhibition - 0.8385 83.85%
CYP2C19 inhibition - 0.8290 82.90%
CYP2D6 inhibition - 0.9100 91.00%
CYP1A2 inhibition - 0.8682 86.82%
CYP2C8 inhibition - 0.7434 74.34%
CYP inhibitory promiscuity - 0.8580 85.80%
UGT catelyzed + 0.9000 90.00%
Carcinogenicity (binary) - 0.9500 95.00%
Carcinogenicity (trinary) Non-required 0.6842 68.42%
Eye corrosion - 0.9892 98.92%
Eye irritation - 0.9010 90.10%
Skin irritation - 0.7775 77.75%
Skin corrosion - 0.9511 95.11%
Ames mutagenesis - 0.6500 65.00%
Human Ether-a-go-go-Related Gene inhibition + 0.7308 73.08%
Micronuclear - 0.7200 72.00%
Hepatotoxicity - 0.6591 65.91%
skin sensitisation - 0.8853 88.53%
Respiratory toxicity - 0.7333 73.33%
Reproductive toxicity + 0.5556 55.56%
Mitochondrial toxicity - 0.5000 50.00%
Nephrotoxicity - 0.7383 73.83%
Acute Oral Toxicity (c) III 0.6637 66.37%
Estrogen receptor binding + 0.8056 80.56%
Androgen receptor binding + 0.6448 64.48%
Thyroid receptor binding + 0.5817 58.17%
Glucocorticoid receptor binding + 0.7750 77.50%
Aromatase binding + 0.6051 60.51%
PPAR gamma + 0.8062 80.62%
Honey bee toxicity - 0.6603 66.03%
Biodegradation - 0.7250 72.50%
Crustacea aquatic toxicity - 0.6955 69.55%
Fish aquatic toxicity + 0.8502 85.02%

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 95.24% 96.09%
CHEMBL218 P21554 Cannabinoid CB1 receptor 92.85% 96.61%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 91.72% 91.11%
CHEMBL226 P30542 Adenosine A1 receptor 91.67% 95.93%
CHEMBL3401 O75469 Pregnane X receptor 90.28% 94.73%
CHEMBL253 P34972 Cannabinoid CB2 receptor 90.06% 97.25%
CHEMBL5255 O00206 Toll-like receptor 4 89.63% 92.50%
CHEMBL1806 P11388 DNA topoisomerase II alpha 88.67% 89.00%
CHEMBL3060 Q9Y345 Glycine transporter 2 87.40% 99.17%
CHEMBL3130 O00329 PI3-kinase p110-delta subunit 85.13% 96.47%
CHEMBL2111367 P27986 PI3-kinase p110-alpha/p85-alpha 84.80% 94.33%
CHEMBL4793 Q86TI2 Dipeptidyl peptidase IX 84.25% 96.95%
CHEMBL1293267 Q9HC97 G-protein coupled receptor 35 82.32% 89.34%
CHEMBL4005 P42336 PI3-kinase p110-alpha subunit 80.41% 97.47%

Plants that contains it

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Below are displayed all the plants proven (via scientific papers) to contain this compound!
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There are no matching plants.

Cross-Links

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PubChem 162921352
LOTUS LTS0243075
wikiData Q104171246