[6-Methyl-2-[(4,5,26-trihydroxy-6,24-dimethyl-20-oxo-10-pentyl-2,7,9,21,25-pentaoxatricyclo[20.3.1.03,8]hexacosan-23-yl)oxy]-4,5-bis[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-3-yl] decanoate

Details

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Internal ID dbde9c1a-3cd2-45f9-93cb-8cc051d0408c
Taxonomy Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > Oligosaccharides
IUPAC Name [6-methyl-2-[(4,5,26-trihydroxy-6,24-dimethyl-20-oxo-10-pentyl-2,7,9,21,25-pentaoxatricyclo[20.3.1.03,8]hexacosan-23-yl)oxy]-4,5-bis[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-3-yl] decanoate
SMILES (Canonical) CCCCCCCCCC(=O)OC1C(C(C(OC1OC2C(OC3C(C2OC(=O)CCCCCCCCCC(OC4C(O3)C(C(C(O4)C)O)O)CCCCC)O)C)C)OC5C(C(C(C(O5)C)O)O)O)OC6C(C(C(C(O6)C)O)O)O
SMILES (Isomeric) CCCCCCCCCC(=O)OC1C(C(C(OC1OC2C(OC3C(C2OC(=O)CCCCCCCCCC(OC4C(O3)C(C(C(O4)C)O)O)CCCCC)O)C)C)OC5C(C(C(C(O5)C)O)O)O)OC6C(C(C(C(O6)C)O)O)O
InChI InChI=1S/C56H98O23/c1-8-10-12-13-15-19-24-28-36(58)75-51-50(79-53-44(66)41(63)38(60)30(4)69-53)47(76-52-43(65)40(62)37(59)29(3)68-52)33(7)72-56(51)77-46-32(6)71-54-45(67)48(46)74-35(57)27-23-20-17-14-16-18-22-26-34(25-21-11-9-2)73-55-49(78-54)42(64)39(61)31(5)70-55/h29-34,37-56,59-67H,8-28H2,1-7H3
InChI Key FRUKYYWENNHFFD-UHFFFAOYSA-N
Popularity 1 reference in papers

Physical and Chemical Properties

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Molecular Formula C56H98O23
Molecular Weight 1139.40 g/mol
Exact Mass 1138.64988937 g/mol
Topological Polar Surface Area (TPSA) 327.00 Ų
XlogP 5.20
Atomic LogP (AlogP) 2.95
H-Bond Acceptor 23
H-Bond Donor 9
Rotatable Bonds 19

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of [6-Methyl-2-[(4,5,26-trihydroxy-6,24-dimethyl-20-oxo-10-pentyl-2,7,9,21,25-pentaoxatricyclo[20.3.1.03,8]hexacosan-23-yl)oxy]-4,5-bis[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-3-yl] decanoate

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption - 0.5000 50.00%
Caco-2 - 0.8693 86.93%
Blood Brain Barrier - 0.6500 65.00%
Human oral bioavailability - 0.7143 71.43%
Subcellular localzation Mitochondria 0.6926 69.26%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8303 83.03%
OATP1B3 inhibitior + 0.8309 83.09%
MATE1 inhibitior - 0.9600 96.00%
OCT2 inhibitior - 0.6750 67.50%
BSEP inhibitior + 0.9571 95.71%
P-glycoprotein inhibitior + 0.7264 72.64%
P-glycoprotein substrate + 0.6497 64.97%
CYP3A4 substrate + 0.6879 68.79%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8840 88.40%
CYP3A4 inhibition - 0.7800 78.00%
CYP2C9 inhibition - 0.9333 93.33%
CYP2C19 inhibition - 0.8567 85.67%
CYP2D6 inhibition - 0.9416 94.16%
CYP1A2 inhibition - 0.9042 90.42%
CYP2C8 inhibition + 0.6422 64.22%
CYP inhibitory promiscuity - 0.9756 97.56%
UGT catelyzed + 0.9000 90.00%
Carcinogenicity (binary) - 0.9800 98.00%
Carcinogenicity (trinary) Non-required 0.7479 74.79%
Eye corrosion - 0.9874 98.74%
Eye irritation - 0.9008 90.08%
Skin irritation - 0.7208 72.08%
Skin corrosion - 0.9249 92.49%
Ames mutagenesis - 0.7200 72.00%
Human Ether-a-go-go-Related Gene inhibition + 0.7169 71.69%
Micronuclear - 0.8300 83.00%
Hepatotoxicity - 0.6092 60.92%
skin sensitisation - 0.8982 89.82%
Respiratory toxicity - 0.5778 57.78%
Reproductive toxicity - 0.5111 51.11%
Mitochondrial toxicity + 0.5125 51.25%
Nephrotoxicity - 0.8615 86.15%
Acute Oral Toxicity (c) III 0.6582 65.82%
Estrogen receptor binding + 0.8208 82.08%
Androgen receptor binding - 0.4860 48.60%
Thyroid receptor binding - 0.5155 51.55%
Glucocorticoid receptor binding + 0.6104 61.04%
Aromatase binding + 0.5836 58.36%
PPAR gamma + 0.7182 71.82%
Honey bee toxicity - 0.8087 80.87%
Biodegradation - 0.6750 67.50%
Crustacea aquatic toxicity + 0.7133 71.33%
Fish aquatic toxicity + 0.9527 95.27%

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
CHEMBL2581 P07339 Cathepsin D 98.61% 98.95%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 96.28% 91.11%
CHEMBL5255 O00206 Toll-like receptor 4 95.80% 92.50%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 95.55% 96.09%
CHEMBL3060 Q9Y345 Glycine transporter 2 95.07% 99.17%
CHEMBL2274 Q9H228 Sphingosine 1-phosphate receptor Edg-8 93.80% 100.00%
CHEMBL4462 Q8IXJ6 NAD-dependent deacetylase sirtuin 2 91.27% 90.24%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 90.68% 92.62%
CHEMBL1806 P11388 DNA topoisomerase II alpha 89.47% 89.00%
CHEMBL1293249 Q13887 Kruppel-like factor 5 88.71% 86.33%
CHEMBL3714130 P46095 G-protein coupled receptor 6 88.58% 97.36%
CHEMBL253 P34972 Cannabinoid CB2 receptor 88.12% 97.25%
CHEMBL1968 P07099 Epoxide hydrolase 1 87.09% 98.57%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 86.47% 90.71%
CHEMBL5608 Q16288 NT-3 growth factor receptor 86.38% 95.89%
CHEMBL3359 P21462 Formyl peptide receptor 1 85.71% 93.56%
CHEMBL3475 P05121 Plasminogen activator inhibitor-1 85.60% 83.00%
CHEMBL2111367 P27986 PI3-kinase p110-alpha/p85-alpha 84.79% 94.33%
CHEMBL3137262 O60341 LSD1/CoREST complex 84.10% 97.09%
CHEMBL4187 Q99250 Sodium channel protein type II alpha subunit 83.95% 95.50%
CHEMBL340 P08684 Cytochrome P450 3A4 83.50% 91.19%
CHEMBL1744525 P43490 Nicotinamide phosphoribosyltransferase 82.92% 96.25%
CHEMBL4769 O95749 Geranylgeranyl pyrophosphate synthetase 82.49% 92.08%
CHEMBL4227 P25090 Lipoxin A4 receptor 80.77% 100.00%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 80.36% 99.23%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 80.25% 95.56%

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 pes-caprae

Cross-Links

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PubChem 73315860
LOTUS LTS0264152
wikiData Q105000444