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11-[3-[6-[[4,5-Dihydroxy-6-methyl-3-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]oxymethyl]-4,5-dihydroxy-3-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]oxy-4,5-dihydroxy-6-methyloxan-2-yl]oxytetradecanoic 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 894eb86d-c1a4-4cfa-bc4c-bc4d87d00b62
Taxonomy Lipids and lipid-like molecules > Saccharolipids
IUPAC Name 11-[3-[6-[[4,5-dihydroxy-6-methyl-3-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]oxymethyl]-4,5-dihydroxy-3-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]oxy-4,5-dihydroxy-6-methyloxan-2-yl]oxytetradecanoic acid
SMILES (Canonical) CCCC(CCCCCCCCCC(=O)O)OC1C(C(C(C(O1)C)O)O)OC2C(C(C(C(O2)COC3C(C(C(C(O3)C)O)O)OC4C(C(C(C(O4)C)O)O)O)O)O)OC5C(C(C(C(O5)C)O)O)O
SMILES (Isomeric) CCCC(CCCCCCCCCC(=O)O)OC1C(C(C(C(O1)C)O)O)OC2C(C(C(C(O2)COC3C(C(C(C(O3)C)O)O)OC4C(C(C(C(O4)C)O)O)O)O)O)OC5C(C(C(C(O5)C)O)O)O
InChI InChI=1S/C44H78O24/c1-6-14-22(15-12-10-8-7-9-11-13-16-24(45)46)64-43-38(33(55)28(50)21(5)63-43)68-44-39(67-41-36(58)31(53)26(48)19(3)61-41)34(56)29(51)23(65-44)17-59-42-37(32(54)27(49)20(4)62-42)66-40-35(57)30(52)25(47)18(2)60-40/h18-23,25-44,47-58H,6-17H2,1-5H3,(H,45,46)
InChI Key GXIDPDIXZHCJHP-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C44H78O24
Molecular Weight 991.10 g/mol
Exact Mass 990.48830335 g/mol
Topological Polar Surface Area (TPSA) 372.00 Ų
XlogP -2.40
Atomic LogP (AlogP) -3.03
H-Bond Acceptor 23
H-Bond Donor 13
Rotatable Bonds 23

Synonyms

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There are no found synonyms.

2D Structure

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

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption - 0.6928 69.28%
Caco-2 - 0.8724 87.24%
Blood Brain Barrier - 0.7000 70.00%
Human oral bioavailability - 0.7143 71.43%
Subcellular localzation Mitochondria 0.8496 84.96%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8885 88.85%
OATP1B3 inhibitior + 0.8538 85.38%
MATE1 inhibitior - 0.9600 96.00%
OCT2 inhibitior - 0.8250 82.50%
BSEP inhibitior + 0.5931 59.31%
P-glycoprotein inhibitior + 0.7208 72.08%
P-glycoprotein substrate - 0.6341 63.41%
CYP3A4 substrate + 0.6339 63.39%
CYP2C9 substrate - 0.8067 80.67%
CYP2D6 substrate - 0.8905 89.05%
CYP3A4 inhibition - 0.7723 77.23%
CYP2C9 inhibition - 0.8935 89.35%
CYP2C19 inhibition - 0.8573 85.73%
CYP2D6 inhibition - 0.9301 93.01%
CYP1A2 inhibition - 0.9084 90.84%
CYP2C8 inhibition - 0.7471 74.71%
CYP inhibitory promiscuity - 0.9495 94.95%
UGT catelyzed + 0.7000 70.00%
Carcinogenicity (binary) - 0.9800 98.00%
Carcinogenicity (trinary) Non-required 0.7324 73.24%
Eye corrosion - 0.9916 99.16%
Eye irritation - 0.9032 90.32%
Skin irritation - 0.8022 80.22%
Skin corrosion - 0.9632 96.32%
Ames mutagenesis - 0.8400 84.00%
Human Ether-a-go-go-Related Gene inhibition + 0.7822 78.22%
Micronuclear - 0.9000 90.00%
Hepatotoxicity - 0.6375 63.75%
skin sensitisation - 0.9102 91.02%
Respiratory toxicity + 0.5222 52.22%
Reproductive toxicity - 0.6111 61.11%
Mitochondrial toxicity + 0.5500 55.00%
Nephrotoxicity - 0.8861 88.61%
Acute Oral Toxicity (c) III 0.6577 65.77%
Estrogen receptor binding + 0.7980 79.80%
Androgen receptor binding - 0.5819 58.19%
Thyroid receptor binding - 0.5429 54.29%
Glucocorticoid receptor binding + 0.5866 58.66%
Aromatase binding + 0.6395 63.95%
PPAR gamma + 0.6811 68.11%
Honey bee toxicity - 0.8347 83.47%
Biodegradation - 0.7750 77.50%
Crustacea aquatic toxicity - 0.5200 52.00%
Fish aquatic toxicity + 0.8308 83.08%

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 97.78% 96.09%
CHEMBL3060 Q9Y345 Glycine transporter 2 96.89% 99.17%
CHEMBL2581 P07339 Cathepsin D 96.04% 98.95%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 94.44% 91.11%
CHEMBL5255 O00206 Toll-like receptor 4 94.07% 92.50%
CHEMBL3359 P21462 Formyl peptide receptor 1 90.34% 93.56%
CHEMBL3714130 P46095 G-protein coupled receptor 6 89.84% 97.36%
CHEMBL4618 P09960 Leukotriene A4 hydrolase 88.46% 97.86%
CHEMBL3401 O75469 Pregnane X receptor 85.30% 94.73%
CHEMBL3130 O00329 PI3-kinase p110-delta subunit 83.53% 96.47%
CHEMBL4227 P25090 Lipoxin A4 receptor 82.41% 100.00%
CHEMBL340 P08684 Cytochrome P450 3A4 82.17% 91.19%
CHEMBL5163 Q9NY46 Sodium channel protein type III alpha subunit 81.75% 96.90%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 81.54% 96.00%
CHEMBL1293249 Q13887 Kruppel-like factor 5 81.20% 86.33%
CHEMBL4105838 Q96GG9 DCN1-like protein 1 80.10% 95.00%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 80.10% 95.89%

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 78077367
LOTUS LTS0170806
wikiData Q104167565