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[6-[6-[[10-Hexyl-4,5,23-trihydroxy-24-(hydroxymethyl)-6-methyl-20-oxo-2,7,9,21,25-pentaoxatricyclo[20.3.1.03,8]hexacosan-26-yl]oxy]-4-hydroxy-2-methyl-5-(2-methylbut-2-enoyloxy)oxan-3-yl]oxy-4,5-dihydroxy-2-methyloxan-3-yl] 2-methylbut-2-enoate

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 2165bfeb-5a10-420d-b626-8e6225c7b694
Taxonomy Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > Oligosaccharides
IUPAC Name [6-[6-[[10-hexyl-4,5,23-trihydroxy-24-(hydroxymethyl)-6-methyl-20-oxo-2,7,9,21,25-pentaoxatricyclo[20.3.1.03,8]hexacosan-26-yl]oxy]-4-hydroxy-2-methyl-5-(2-methylbut-2-enoyloxy)oxan-3-yl]oxy-4,5-dihydroxy-2-methyloxan-3-yl] 2-methylbut-2-enoate
SMILES (Canonical) CCCCCCC1CCCCCCCCCC(=O)OC2C(C(OC(C2OC3C(C(C(C(O3)C)OC4C(C(C(C(O4)C)OC(=O)C(=CC)C)O)O)O)OC(=O)C(=CC)C)OC5C(C(C(OC5O1)C)O)O)CO)O
SMILES (Isomeric) CCCCCCC1CCCCCCCCCC(=O)OC2C(C(OC(C2OC3C(C(C(C(O3)C)OC4C(C(C(C(O4)C)OC(=O)C(=CC)C)O)O)O)OC(=O)C(=CC)C)OC5C(C(C(OC5O1)C)O)O)CO)O
InChI InChI=1S/C51H84O21/c1-9-12-13-19-22-31-23-20-17-15-14-16-18-21-24-33(53)67-42-35(55)32(25-52)66-51(71-43-36(56)34(54)28(6)62-49(43)65-31)45(42)72-50-44(69-47(61)27(5)11-3)39(59)41(30(8)64-50)70-48-38(58)37(57)40(29(7)63-48)68-46(60)26(4)10-2/h10-11,28-32,34-45,48-52,54-59H,9,12-25H2,1-8H3
InChI Key OHIGTDSMWCKQMO-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C51H84O21
Molecular Weight 1033.20 g/mol
Exact Mass 1032.55050968 g/mol
Topological Polar Surface Area (TPSA) 294.00 Ų
XlogP 5.20
Atomic LogP (AlogP) 2.81
H-Bond Acceptor 21
H-Bond Donor 7
Rotatable Bonds 14

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of [6-[6-[[10-Hexyl-4,5,23-trihydroxy-24-(hydroxymethyl)-6-methyl-20-oxo-2,7,9,21,25-pentaoxatricyclo[20.3.1.03,8]hexacosan-26-yl]oxy]-4-hydroxy-2-methyl-5-(2-methylbut-2-enoyloxy)oxan-3-yl]oxy-4,5-dihydroxy-2-methyloxan-3-yl] 2-methylbut-2-enoate

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.7282 72.82%
Caco-2 - 0.8675 86.75%
Blood Brain Barrier - 0.6000 60.00%
Human oral bioavailability - 0.7714 77.14%
Subcellular localzation Mitochondria 0.8280 82.80%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8081 80.81%
OATP1B3 inhibitior + 0.8445 84.45%
MATE1 inhibitior - 0.9212 92.12%
OCT2 inhibitior - 0.6000 60.00%
BSEP inhibitior + 0.9726 97.26%
P-glycoprotein inhibitior + 0.7362 73.62%
P-glycoprotein substrate + 0.6746 67.46%
CYP3A4 substrate + 0.7079 70.79%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8919 89.19%
CYP3A4 inhibition - 0.6716 67.16%
CYP2C9 inhibition - 0.8947 89.47%
CYP2C19 inhibition - 0.8120 81.20%
CYP2D6 inhibition - 0.9225 92.25%
CYP1A2 inhibition - 0.8427 84.27%
CYP2C8 inhibition + 0.6439 64.39%
CYP inhibitory promiscuity - 0.9406 94.06%
UGT catelyzed + 0.9000 90.00%
Carcinogenicity (binary) - 0.9900 99.00%
Carcinogenicity (trinary) Non-required 0.7222 72.22%
Eye corrosion - 0.9904 99.04%
Eye irritation - 0.9025 90.25%
Skin irritation - 0.6926 69.26%
Skin corrosion - 0.9569 95.69%
Ames mutagenesis - 0.7378 73.78%
Human Ether-a-go-go-Related Gene inhibition - 0.3979 39.79%
Micronuclear - 0.8400 84.00%
Hepatotoxicity - 0.5967 59.67%
skin sensitisation - 0.9026 90.26%
Respiratory toxicity + 0.5667 56.67%
Reproductive toxicity + 0.6444 64.44%
Mitochondrial toxicity - 0.5000 50.00%
Nephrotoxicity - 0.7332 73.32%
Acute Oral Toxicity (c) III 0.6396 63.96%
Estrogen receptor binding + 0.8495 84.95%
Androgen receptor binding + 0.5626 56.26%
Thyroid receptor binding + 0.5486 54.86%
Glucocorticoid receptor binding + 0.7180 71.80%
Aromatase binding + 0.6201 62.01%
PPAR gamma + 0.7898 78.98%
Honey bee toxicity - 0.7296 72.96%
Biodegradation - 0.7250 72.50%
Crustacea aquatic toxicity + 0.6580 65.80%
Fish aquatic toxicity + 0.9727 97.27%

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
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 98.45% 91.11%
CHEMBL2581 P07339 Cathepsin D 98.21% 98.95%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 94.77% 96.09%
CHEMBL2274 Q9H228 Sphingosine 1-phosphate receptor Edg-8 93.97% 100.00%
CHEMBL1806 P11388 DNA topoisomerase II alpha 93.26% 89.00%
CHEMBL3060 Q9Y345 Glycine transporter 2 93.26% 99.17%
CHEMBL4462 Q8IXJ6 NAD-dependent deacetylase sirtuin 2 91.30% 90.24%
CHEMBL4187 Q99250 Sodium channel protein type II alpha subunit 91.00% 95.50%
CHEMBL340 P08684 Cytochrome P450 3A4 89.43% 91.19%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 89.33% 92.62%
CHEMBL5255 O00206 Toll-like receptor 4 89.07% 92.50%
CHEMBL2111367 P27986 PI3-kinase p110-alpha/p85-alpha 87.83% 94.33%
CHEMBL4072 P07858 Cathepsin B 87.80% 93.67%
CHEMBL3359 P21462 Formyl peptide receptor 1 87.30% 93.56%
CHEMBL3401 O75469 Pregnane X receptor 85.67% 94.73%
CHEMBL3475 P05121 Plasminogen activator inhibitor-1 85.06% 83.00%
CHEMBL3807 P17706 T-cell protein-tyrosine phosphatase 84.21% 93.00%
CHEMBL1293249 Q13887 Kruppel-like factor 5 84.19% 86.33%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 83.93% 95.56%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 83.73% 96.00%
CHEMBL2345 P51812 Ribosomal protein S6 kinase alpha 3 83.11% 95.64%
CHEMBL1977 P11473 Vitamin D receptor 82.63% 99.43%
CHEMBL1968 P07099 Epoxide hydrolase 1 82.11% 98.57%
CHEMBL5608 Q16288 NT-3 growth factor receptor 81.98% 95.89%
CHEMBL3145 P42338 PI3-kinase p110-beta subunit 81.59% 98.75%
CHEMBL3892 Q99500 Sphingosine 1-phosphate receptor Edg-3 81.00% 97.29%
CHEMBL4227 P25090 Lipoxin A4 receptor 80.43% 100.00%
CHEMBL3714130 P46095 G-protein coupled receptor 6 80.30% 97.36%

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.
There are no matching plants.

Cross-Links

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PubChem 162820106
LOTUS LTS0171071
wikiData Q104193367