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11-[3-[3-[3,4-Dihydroxy-6-methyl-5-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4,5-dihydroxy-6-methyloxan-2-yl]oxyheptadecanoic acid

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 d83d38ec-2ca6-4773-bc64-34990a382b64
Taxonomy Lipids and lipid-like molecules > Saccharolipids
IUPAC Name 11-[3-[3-[3,4-dihydroxy-6-methyl-5-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4,5-dihydroxy-6-methyloxan-2-yl]oxyheptadecanoic acid
SMILES (Canonical) CCCCCCC(CCCCCCCCCC(=O)O)OC1C(C(C(C(O1)C)O)O)OC2C(C(C(C(O2)CO)O)O)OC3C(C(C(C(O3)C)OC4C(C(C(C(O4)C)O)O)O)O)O
SMILES (Isomeric) CCCCCCC(CCCCCCCCCC(=O)O)OC1C(C(C(C(O1)C)O)O)OC2C(C(C(C(O2)CO)O)O)OC3C(C(C(C(O3)C)OC4C(C(C(C(O4)C)O)O)O)O)O
InChI InChI=1S/C41H74O20/c1-5-6-7-13-16-23(17-14-11-9-8-10-12-15-18-25(43)44)57-40-36(30(49)27(46)21(3)55-40)61-41-37(31(50)28(47)24(19-42)58-41)60-39-34(53)32(51)35(22(4)56-39)59-38-33(52)29(48)26(45)20(2)54-38/h20-24,26-42,45-53H,5-19H2,1-4H3,(H,43,44)
InChI Key TYWCXSPTQQXINE-UHFFFAOYSA-N
Popularity 1 reference in papers

Physical and Chemical Properties

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Molecular Formula C41H74O20
Molecular Weight 887.00 g/mol
Exact Mass 886.47734475 g/mol
Topological Polar Surface Area (TPSA) 313.00 Ų
XlogP 0.90
Atomic LogP (AlogP) -0.71
H-Bond Acceptor 19
H-Bond Donor 11
Rotatable Bonds 24

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of 11-[3-[3-[3,4-Dihydroxy-6-methyl-5-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4,5-dihydroxy-6-methyloxan-2-yl]oxyheptadecanoic acid

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption - 0.5982 59.82%
Caco-2 - 0.8744 87.44%
Blood Brain Barrier - 0.6750 67.50%
Human oral bioavailability - 0.8143 81.43%
Subcellular localzation Mitochondria 0.8164 81.64%
OATP2B1 inhibitior - 0.8648 86.48%
OATP1B1 inhibitior + 0.8550 85.50%
OATP1B3 inhibitior + 0.8356 83.56%
MATE1 inhibitior - 0.9800 98.00%
OCT2 inhibitior - 0.7250 72.50%
BSEP inhibitior + 0.5660 56.60%
P-glycoprotein inhibitior + 0.7035 70.35%
P-glycoprotein substrate - 0.6708 67.08%
CYP3A4 substrate + 0.6317 63.17%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8894 88.94%
CYP3A4 inhibition - 0.6538 65.38%
CYP2C9 inhibition - 0.8922 89.22%
CYP2C19 inhibition - 0.8617 86.17%
CYP2D6 inhibition - 0.9321 93.21%
CYP1A2 inhibition - 0.9006 90.06%
CYP2C8 inhibition - 0.7619 76.19%
CYP inhibitory promiscuity - 0.9586 95.86%
UGT catelyzed - 0.6000 60.00%
Carcinogenicity (binary) - 1.0000 100.00%
Carcinogenicity (trinary) Non-required 0.7695 76.95%
Eye corrosion - 0.9933 99.33%
Eye irritation - 0.9061 90.61%
Skin irritation - 0.7651 76.51%
Skin corrosion - 0.9650 96.50%
Ames mutagenesis - 0.8900 89.00%
Human Ether-a-go-go-Related Gene inhibition + 0.7402 74.02%
Micronuclear - 0.9000 90.00%
Hepatotoxicity - 0.7250 72.50%
skin sensitisation - 0.9188 91.88%
Respiratory toxicity - 0.5778 57.78%
Reproductive toxicity - 0.6556 65.56%
Mitochondrial toxicity - 0.5375 53.75%
Nephrotoxicity - 0.8133 81.33%
Acute Oral Toxicity (c) III 0.5950 59.50%
Estrogen receptor binding + 0.7815 78.15%
Androgen receptor binding + 0.5366 53.66%
Thyroid receptor binding - 0.6077 60.77%
Glucocorticoid receptor binding - 0.4709 47.09%
Aromatase binding + 0.6424 64.24%
PPAR gamma + 0.6559 65.59%
Honey bee toxicity - 0.8385 83.85%
Biodegradation - 0.7000 70.00%
Crustacea aquatic toxicity + 0.5748 57.48%
Fish aquatic toxicity + 0.8498 84.98%

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
CHEMBL3060 Q9Y345 Glycine transporter 2 98.25% 99.17%
CHEMBL2581 P07339 Cathepsin D 97.03% 98.95%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 96.31% 96.09%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 94.43% 91.11%
CHEMBL5255 O00206 Toll-like receptor 4 94.13% 92.50%
CHEMBL3359 P21462 Formyl peptide receptor 1 92.99% 93.56%
CHEMBL3714130 P46095 G-protein coupled receptor 6 91.55% 97.36%
CHEMBL4769 O95749 Geranylgeranyl pyrophosphate synthetase 89.50% 92.08%
CHEMBL3892 Q99500 Sphingosine 1-phosphate receptor Edg-3 89.06% 97.29%
CHEMBL4618 P09960 Leukotriene A4 hydrolase 88.53% 97.86%
CHEMBL3401 O75469 Pregnane X receptor 86.19% 94.73%
CHEMBL2265 P23141 Acyl coenzyme A:cholesterol acyltransferase 85.01% 85.94%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 84.32% 96.00%
CHEMBL4227 P25090 Lipoxin A4 receptor 84.22% 100.00%
CHEMBL2274 Q9H228 Sphingosine 1-phosphate receptor Edg-8 83.37% 100.00%
CHEMBL2072 P35499 Sodium channel protein type IV alpha subunit 82.15% 92.32%
CHEMBL340 P08684 Cytochrome P450 3A4 81.63% 91.19%
CHEMBL3130 O00329 PI3-kinase p110-delta subunit 81.52% 96.47%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 81.09% 95.89%
CHEMBL4187 Q99250 Sodium channel protein type II alpha subunit 80.58% 95.50%
CHEMBL1293249 Q13887 Kruppel-like factor 5 80.27% 86.33%
CHEMBL2955 O95136 Sphingosine 1-phosphate receptor Edg-5 80.19% 92.86%

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 162822105
LOTUS LTS0119993
wikiData Q104197964