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11-[3-[3-[5-[3,5-Dihydroxy-6-methyl-4-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]oxy-3,4-dihydroxy-6-methyloxan-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 7f7823b6-1350-4928-9c2b-d2b685f41323
Taxonomy Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > Oligosaccharides
IUPAC Name 11-[3-[3-[5-[3,5-dihydroxy-6-methyl-4-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]oxy-3,4-dihydroxy-6-methyloxan-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)OC6C(C(C(C(O6)C)O)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)OC6C(C(C(C(O6)C)O)O)O)O)O)O
InChI InChI=1S/C50H88O30/c1-6-12-23(14-11-9-7-8-10-13-22(52)15-26(53)54)74-49-43(35(63)31(59)25(76-49)17-69-45-37(65)32(60)27(55)18(2)70-45)80-50-44(34(62)30(58)24(16-51)75-50)79-47-39(67)36(64)41(21(5)73-47)77-48-40(68)42(29(57)20(4)72-48)78-46-38(66)33(61)28(56)19(3)71-46/h18-25,27-52,55-68H,6-17H2,1-5H3,(H,53,54)
InChI Key BDRSIIATOXLDQS-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C50H88O30
Molecular Weight 1169.20 g/mol
Exact Mass 1168.53604138 g/mol
Topological Polar Surface Area (TPSA) 472.00 Ų
XlogP -5.30
Atomic LogP (AlogP) -6.23
H-Bond Acceptor 29
H-Bond Donor 17
Rotatable Bonds 26

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of 11-[3-[3-[5-[3,5-Dihydroxy-6-methyl-4-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]oxy-3,4-dihydroxy-6-methyloxan-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 - 0.8720 87.20%
Blood Brain Barrier - 0.6750 67.50%
Human oral bioavailability - 0.7429 74.29%
Subcellular localzation Mitochondria 0.8168 81.68%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8687 86.87%
OATP1B3 inhibitior + 0.8737 87.37%
MATE1 inhibitior - 0.9800 98.00%
OCT2 inhibitior - 0.7500 75.00%
BSEP inhibitior + 0.8045 80.45%
P-glycoprotein inhibitior + 0.7385 73.85%
P-glycoprotein substrate + 0.5414 54.14%
CYP3A4 substrate + 0.6739 67.39%
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 - 0.6102 61.02%
CYP inhibitory promiscuity - 0.9652 96.52%
UGT catelyzed + 0.9000 90.00%
Carcinogenicity (binary) - 0.9700 97.00%
Carcinogenicity (trinary) Non-required 0.7218 72.18%
Eye corrosion - 0.9924 99.24%
Eye irritation - 0.9013 90.13%
Skin irritation - 0.8202 82.02%
Skin corrosion - 0.9685 96.85%
Ames mutagenesis - 0.8100 81.00%
Human Ether-a-go-go-Related Gene inhibition + 0.7836 78.36%
Micronuclear - 0.9000 90.00%
Hepatotoxicity - 0.6750 67.50%
skin sensitisation - 0.9355 93.55%
Respiratory toxicity - 0.5444 54.44%
Reproductive toxicity - 0.6333 63.33%
Mitochondrial toxicity - 0.5000 50.00%
Nephrotoxicity - 0.7538 75.38%
Acute Oral Toxicity (c) III 0.6547 65.47%
Estrogen receptor binding + 0.8452 84.52%
Androgen receptor binding + 0.5360 53.60%
Thyroid receptor binding + 0.5214 52.14%
Glucocorticoid receptor binding + 0.6877 68.77%
Aromatase binding + 0.6455 64.55%
PPAR gamma + 0.7582 75.82%
Honey bee toxicity - 0.7522 75.22%
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 97.88% 96.09%
CHEMBL2581 P07339 Cathepsin D 96.95% 98.95%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 96.00% 91.11%
CHEMBL3060 Q9Y345 Glycine transporter 2 95.10% 99.17%
CHEMBL3714130 P46095 G-protein coupled receptor 6 91.50% 97.36%
CHEMBL5255 O00206 Toll-like receptor 4 90.29% 92.50%
CHEMBL3359 P21462 Formyl peptide receptor 1 90.22% 93.56%
CHEMBL1293249 Q13887 Kruppel-like factor 5 90.18% 86.33%
CHEMBL3892 Q99500 Sphingosine 1-phosphate receptor Edg-3 89.19% 97.29%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 87.18% 96.00%
CHEMBL3776 Q14790 Caspase-8 87.12% 97.06%
CHEMBL2274 Q9H228 Sphingosine 1-phosphate receptor Edg-8 83.97% 100.00%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 83.80% 95.89%
CHEMBL3401 O75469 Pregnane X receptor 83.62% 94.73%
CHEMBL4618 P09960 Leukotriene A4 hydrolase 82.94% 97.86%
CHEMBL4227 P25090 Lipoxin A4 receptor 82.58% 100.00%
CHEMBL4105838 Q96GG9 DCN1-like protein 1 81.87% 95.00%
CHEMBL4187 Q99250 Sodium channel protein type II alpha subunit 81.49% 95.50%
CHEMBL3130 O00329 PI3-kinase p110-delta subunit 81.38% 96.47%
CHEMBL2072 P35499 Sodium channel protein type IV alpha subunit 81.19% 92.32%

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

Cross-Links

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PubChem 73814624
LOTUS LTS0043047
wikiData Q104924635