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2-[2-[11-[4,5-Dihydroxy-6-(hydroxymethyl)-3-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]oxy-2,6,10-trimethylundeca-1,5-dienoxy]-5-hydroxy-6-(hydroxymethyl)-3-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-4-yl]oxy-6-methyloxane-3,4,5-triol

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 3e5355ef-59eb-4b1d-b908-11bf50acfd0f
Taxonomy Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > Oligosaccharides
IUPAC Name 2-[2-[11-[4,5-dihydroxy-6-(hydroxymethyl)-3-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]oxy-2,6,10-trimethylundeca-1,5-dienoxy]-5-hydroxy-6-(hydroxymethyl)-3-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-4-yl]oxy-6-methyloxane-3,4,5-triol
SMILES (Canonical) CC1C(C(C(C(O1)OC2C(C(OC(C2OC3C(C(C(C(O3)C)O)O)O)OC=C(C)CCC=C(C)CCCC(C)COC4C(C(C(C(O4)CO)O)O)OC5C(C(C(C(O5)C)O)O)O)CO)O)O)O)O
SMILES (Isomeric) CC1C(C(C(C(O1)OC2C(C(OC(C2OC3C(C(C(C(O3)C)O)O)O)OC=C(C)CCC=C(C)CCCC(C)COC4C(C(C(C(O4)CO)O)O)OC5C(C(C(C(O5)C)O)O)O)CO)O)O)O)O
InChI InChI=1S/C44H76O24/c1-17(9-7-11-18(2)15-59-43-38(33(55)28(50)23(13-45)64-43)67-41-35(57)31(53)26(48)21(5)62-41)10-8-12-19(3)16-60-44-39(68-42-36(58)32(54)27(49)22(6)63-42)37(29(51)24(14-46)65-44)66-40-34(56)30(52)25(47)20(4)61-40/h10,16,18,20-58H,7-9,11-15H2,1-6H3
InChI Key OAEIEZZFMUVSDP-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C44H76O24
Molecular Weight 989.10 g/mol
Exact Mass 988.47265329 g/mol
Topological Polar Surface Area (TPSA) 376.00 Ų
XlogP -2.60
Atomic LogP (AlogP) -4.39
H-Bond Acceptor 24
H-Bond Donor 14
Rotatable Bonds 20

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of 2-[2-[11-[4,5-Dihydroxy-6-(hydroxymethyl)-3-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]oxy-2,6,10-trimethylundeca-1,5-dienoxy]-5-hydroxy-6-(hydroxymethyl)-3-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-4-yl]oxy-6-methyloxane-3,4,5-triol

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption - 0.7575 75.75%
Caco-2 - 0.8751 87.51%
Blood Brain Barrier - 0.6500 65.00%
Human oral bioavailability - 0.8571 85.71%
Subcellular localzation Mitochondria 0.8191 81.91%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8756 87.56%
OATP1B3 inhibitior + 0.8646 86.46%
MATE1 inhibitior - 0.9412 94.12%
OCT2 inhibitior - 0.6500 65.00%
BSEP inhibitior + 0.9251 92.51%
P-glycoprotein inhibitior + 0.7111 71.11%
P-glycoprotein substrate - 0.5240 52.40%
CYP3A4 substrate + 0.6629 66.29%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8411 84.11%
CYP3A4 inhibition - 0.8997 89.97%
CYP2C9 inhibition - 0.9036 90.36%
CYP2C19 inhibition - 0.8398 83.98%
CYP2D6 inhibition - 0.9188 91.88%
CYP1A2 inhibition - 0.8670 86.70%
CYP2C8 inhibition - 0.5687 56.87%
CYP inhibitory promiscuity - 0.9139 91.39%
UGT catelyzed + 0.8000 80.00%
Carcinogenicity (binary) - 1.0000 100.00%
Carcinogenicity (trinary) Non-required 0.7089 70.89%
Eye corrosion - 0.9893 98.93%
Eye irritation - 0.9061 90.61%
Skin irritation - 0.7578 75.78%
Skin corrosion - 0.9653 96.53%
Ames mutagenesis - 0.6500 65.00%
Human Ether-a-go-go-Related Gene inhibition + 0.7663 76.63%
Micronuclear - 0.9100 91.00%
Hepatotoxicity - 0.8375 83.75%
skin sensitisation - 0.9030 90.30%
Respiratory toxicity - 0.5778 57.78%
Reproductive toxicity + 0.5444 54.44%
Mitochondrial toxicity - 0.6625 66.25%
Nephrotoxicity - 0.7564 75.64%
Acute Oral Toxicity (c) III 0.6366 63.66%
Estrogen receptor binding + 0.8152 81.52%
Androgen receptor binding + 0.6037 60.37%
Thyroid receptor binding + 0.5609 56.09%
Glucocorticoid receptor binding + 0.6662 66.62%
Aromatase binding + 0.6241 62.41%
PPAR gamma + 0.7515 75.15%
Honey bee toxicity - 0.6482 64.82%
Biodegradation - 0.7750 77.50%
Crustacea aquatic toxicity - 0.6700 67.00%
Fish aquatic toxicity + 0.9038 90.38%

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 97.77% 91.11%
CHEMBL3401 O75469 Pregnane X receptor 93.68% 94.73%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 93.07% 96.09%
CHEMBL3060 Q9Y345 Glycine transporter 2 92.33% 99.17%
CHEMBL2581 P07339 Cathepsin D 91.55% 98.95%
CHEMBL3130 O00329 PI3-kinase p110-delta subunit 89.22% 96.47%
CHEMBL3714130 P46095 G-protein coupled receptor 6 88.86% 97.36%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 85.90% 96.00%
CHEMBL4683 Q12884 Fibroblast activation protein alpha 84.98% 93.07%
CHEMBL1806 P11388 DNA topoisomerase II alpha 84.96% 89.00%
CHEMBL2094135 Q96BI3 Gamma-secretase 84.90% 98.05%
CHEMBL6136 O60341 Lysine-specific histone demethylase 1 84.80% 95.58%
CHEMBL3892 Q99500 Sphingosine 1-phosphate receptor Edg-3 84.43% 97.29%
CHEMBL226 P30542 Adenosine A1 receptor 83.63% 95.93%
CHEMBL3359 P21462 Formyl peptide receptor 1 83.34% 93.56%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 82.51% 95.89%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 82.18% 90.71%
CHEMBL3145 P42338 PI3-kinase p110-beta subunit 81.83% 98.75%
CHEMBL2955 O95136 Sphingosine 1-phosphate receptor Edg-5 81.06% 92.86%
CHEMBL253 P34972 Cannabinoid CB2 receptor 80.98% 97.25%
CHEMBL2072 P35499 Sodium channel protein type IV alpha subunit 80.50% 92.32%
CHEMBL1907602 P06493 Cyclin-dependent kinase 1/cyclin B1 80.29% 91.24%

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.
Sapindus mukorossi

Cross-Links

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PubChem 73157222
LOTUS LTS0254492
wikiData Q105188634