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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-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxymethyl]oxan-2-yl]oxy-3-hydroxytetradecanoic 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 5debf5e3-b605-4e60-bbd5-ee264cdf09f0
Taxonomy Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > Oligosaccharides
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-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxymethyl]oxan-2-yl]oxy-3-hydroxytetradecanoic acid
SMILES (Canonical) CCCC(CCCCCCCC(CC(=O)O)O)OC1C(C(C(C(O1)COC2C(C(C(C(O2)C)O)O)O)O)O)OC3C(C(C(C(O3)CO)O)O)OC4C(C(C(C(O4)C)OC5C(C(C(C(O5)C)O)O)O)O)O
SMILES (Isomeric) CCCC(CCCCCCCC(CC(=O)O)O)OC1C(C(C(C(O1)COC2C(C(C(C(O2)C)O)O)O)O)O)OC3C(C(C(C(O3)CO)O)O)OC4C(C(C(C(O4)C)OC5C(C(C(C(O5)C)O)O)O)O)O
InChI InChI=1S/C44H78O26/c1-5-11-21(13-10-8-6-7-9-12-20(46)14-24(47)48)65-43-38(32(56)28(52)23(67-43)16-61-40-34(58)29(53)25(49)17(2)62-40)70-44-39(31(55)27(51)22(15-45)66-44)69-42-36(60)33(57)37(19(4)64-42)68-41-35(59)30(54)26(50)18(3)63-41/h17-23,25-46,49-60H,5-16H2,1-4H3,(H,47,48)
InChI Key YGDXIMXWVFTBGT-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C44H78O26
Molecular Weight 1023.10 g/mol
Exact Mass 1022.47813259 g/mol
Topological Polar Surface Area (TPSA) 413.00 Ų
XlogP -4.20
Atomic LogP (AlogP) -5.08
H-Bond Acceptor 25
H-Bond Donor 15
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-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxymethyl]oxan-2-yl]oxy-3-hydroxytetradecanoic acid

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption - 0.7927 79.27%
Caco-2 - 0.8754 87.54%
Blood Brain Barrier - 0.6750 67.50%
Human oral bioavailability - 0.7714 77.14%
Subcellular localzation Mitochondria 0.8168 81.68%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8729 87.29%
OATP1B3 inhibitior + 0.8737 87.37%
MATE1 inhibitior - 0.9800 98.00%
OCT2 inhibitior - 0.7500 75.00%
BSEP inhibitior + 0.7423 74.23%
P-glycoprotein inhibitior + 0.7250 72.50%
P-glycoprotein substrate - 0.5000 50.00%
CYP3A4 substrate + 0.6675 66.75%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8894 88.94%
CYP3A4 inhibition - 0.7730 77.30%
CYP2C9 inhibition - 0.9030 90.30%
CYP2C19 inhibition - 0.8717 87.17%
CYP2D6 inhibition - 0.9310 93.10%
CYP1A2 inhibition - 0.9102 91.02%
CYP2C8 inhibition - 0.6655 66.55%
CYP inhibitory promiscuity - 0.9652 96.52%
UGT catelyzed + 0.8000 80.00%
Carcinogenicity (binary) - 0.9700 97.00%
Carcinogenicity (trinary) Non-required 0.7218 72.18%
Eye corrosion - 0.9924 99.24%
Eye irritation - 0.9041 90.41%
Skin irritation - 0.8202 82.02%
Skin corrosion - 0.9685 96.85%
Ames mutagenesis - 0.8200 82.00%
Human Ether-a-go-go-Related Gene inhibition + 0.7663 76.63%
Micronuclear - 0.9000 90.00%
Hepatotoxicity - 0.7000 70.00%
skin sensitisation - 0.9355 93.55%
Respiratory toxicity - 0.5667 56.67%
Reproductive toxicity - 0.6333 63.33%
Mitochondrial toxicity - 0.5000 50.00%
Nephrotoxicity - 0.7108 71.08%
Acute Oral Toxicity (c) III 0.6547 65.47%
Estrogen receptor binding + 0.8200 82.00%
Androgen receptor binding + 0.5224 52.24%
Thyroid receptor binding - 0.5526 55.26%
Glucocorticoid receptor binding + 0.6015 60.15%
Aromatase binding + 0.6300 63.00%
PPAR gamma + 0.7188 71.88%
Honey bee toxicity - 0.7555 75.55%
Biodegradation - 0.8000 80.00%
Crustacea aquatic toxicity - 0.6400 64.00%
Fish aquatic toxicity + 0.6737 67.37%

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%
CHEMBL2581 P07339 Cathepsin D 97.11% 98.95%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 95.82% 91.11%
CHEMBL3060 Q9Y345 Glycine transporter 2 95.06% 99.17%
CHEMBL3714130 P46095 G-protein coupled receptor 6 91.17% 97.36%
CHEMBL5255 O00206 Toll-like receptor 4 90.29% 92.50%
CHEMBL3359 P21462 Formyl peptide receptor 1 88.55% 93.56%
CHEMBL3892 Q99500 Sphingosine 1-phosphate receptor Edg-3 88.50% 97.29%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 87.18% 96.00%
CHEMBL1293249 Q13887 Kruppel-like factor 5 86.33% 86.33%
CHEMBL3776 Q14790 Caspase-8 85.51% 97.06%
CHEMBL3401 O75469 Pregnane X receptor 84.73% 94.73%
CHEMBL4105838 Q96GG9 DCN1-like protein 1 84.62% 95.00%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 83.80% 95.89%
CHEMBL2274 Q9H228 Sphingosine 1-phosphate receptor Edg-8 83.64% 100.00%
CHEMBL3130 O00329 PI3-kinase p110-delta subunit 83.60% 96.47%
CHEMBL4618 P09960 Leukotriene A4 hydrolase 82.07% 97.86%
CHEMBL4187 Q99250 Sodium channel protein type II alpha subunit 81.49% 95.50%
CHEMBL2072 P35499 Sodium channel protein type IV alpha subunit 81.19% 92.32%
CHEMBL4227 P25090 Lipoxin A4 receptor 80.87% 100.00%

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.
Ipomoea nil
Piper macropiper

Cross-Links

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PubChem 73814623
LOTUS LTS0063644
wikiData Q105232743