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(2R,3R,4S,5S,6R)-2-[[(2R,3S,4S,5R,6R)-6-[2,3-bis(14-methylhexadecoxy)propoxy]-3,4,5-trihydroxyoxan-2-yl]methoxy]-6-(hydroxymethyl)oxane-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 abd27983-de82-4f99-8ea1-a692563e87c5
Taxonomy Lipids and lipid-like molecules > Glycerolipids > Glycosylglycerols > Glycosyldiradylglycerols > Glycosyldialkylglycerols
IUPAC Name (2R,3R,4S,5S,6R)-2-[[(2R,3S,4S,5R,6R)-6-[2,3-bis(14-methylhexadecoxy)propoxy]-3,4,5-trihydroxyoxan-2-yl]methoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
SMILES (Canonical) CCC(C)CCCCCCCCCCCCCOCC(COC1C(C(C(C(O1)COC2C(C(C(C(O2)CO)O)O)O)O)O)O)OCCCCCCCCCCCCCC(C)CC
SMILES (Isomeric) CCC(C)CCCCCCCCCCCCCOCC(CO[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)O)O)O)OCCCCCCCCCCCCCC(C)CC
InChI InChI=1S/C49H96O13/c1-5-37(3)29-25-21-17-13-9-7-11-15-19-23-27-31-57-34-39(58-32-28-24-20-16-12-8-10-14-18-22-26-30-38(4)6-2)35-59-48-47(56)45(54)43(52)41(62-48)36-60-49-46(55)44(53)42(51)40(33-50)61-49/h37-56H,5-36H2,1-4H3/t37?,38?,39?,40-,41-,42-,43-,44+,45+,46-,47-,48-,49-/m1/s1
InChI Key SJHIYHMEUJZKFH-ACZLAUBYSA-N
Popularity 1 reference in papers

Physical and Chemical Properties

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Molecular Formula C49H96O13
Molecular Weight 893.30 g/mol
Exact Mass 892.68509311 g/mol
Topological Polar Surface Area (TPSA) 197.00 Ų
XlogP 11.60
Atomic LogP (AlogP) 7.48
H-Bond Acceptor 13
H-Bond Donor 7
Rotatable Bonds 40

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of (2R,3R,4S,5S,6R)-2-[[(2R,3S,4S,5R,6R)-6-[2,3-bis(14-methylhexadecoxy)propoxy]-3,4,5-trihydroxyoxan-2-yl]methoxy]-6-(hydroxymethyl)oxane-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 - 0.7623 76.23%
Caco-2 - 0.8566 85.66%
Blood Brain Barrier - 0.6500 65.00%
Human oral bioavailability - 0.8000 80.00%
Subcellular localzation Mitochondria 0.6972 69.72%
OATP2B1 inhibitior - 0.5752 57.52%
OATP1B1 inhibitior + 0.8708 87.08%
OATP1B3 inhibitior + 0.8804 88.04%
MATE1 inhibitior - 0.9812 98.12%
OCT2 inhibitior - 0.6500 65.00%
BSEP inhibitior + 0.6288 62.88%
P-glycoprotein inhibitior + 0.6705 67.05%
P-glycoprotein substrate - 0.7212 72.12%
CYP3A4 substrate + 0.6358 63.58%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8427 84.27%
CYP3A4 inhibition - 0.7759 77.59%
CYP2C9 inhibition - 0.8757 87.57%
CYP2C19 inhibition - 0.8409 84.09%
CYP2D6 inhibition - 0.9309 93.09%
CYP1A2 inhibition - 0.8994 89.94%
CYP2C8 inhibition - 0.5950 59.50%
CYP inhibitory promiscuity - 0.9527 95.27%
UGT catelyzed + 0.8000 80.00%
Carcinogenicity (binary) - 0.9900 99.00%
Carcinogenicity (trinary) Non-required 0.7006 70.06%
Eye corrosion - 0.9897 98.97%
Eye irritation - 0.8926 89.26%
Skin irritation - 0.8230 82.30%
Skin corrosion - 0.9698 96.98%
Ames mutagenesis - 0.7491 74.91%
Human Ether-a-go-go-Related Gene inhibition + 0.7203 72.03%
Micronuclear - 0.8900 89.00%
Hepatotoxicity - 0.7273 72.73%
skin sensitisation - 0.9150 91.50%
Respiratory toxicity - 0.5667 56.67%
Reproductive toxicity - 0.7556 75.56%
Mitochondrial toxicity - 0.6875 68.75%
Nephrotoxicity + 0.5118 51.18%
Acute Oral Toxicity (c) III 0.6113 61.13%
Estrogen receptor binding + 0.7410 74.10%
Androgen receptor binding - 0.5198 51.98%
Thyroid receptor binding - 0.5953 59.53%
Glucocorticoid receptor binding - 0.6027 60.27%
Aromatase binding + 0.6097 60.97%
PPAR gamma + 0.6270 62.70%
Honey bee toxicity - 0.8980 89.80%
Biodegradation - 0.7250 72.50%
Crustacea aquatic toxicity - 0.7085 70.85%
Fish aquatic toxicity + 0.7526 75.26%

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 94.79% 96.09%
CHEMBL3892 Q99500 Sphingosine 1-phosphate receptor Edg-3 94.45% 97.29%
CHEMBL3060 Q9Y345 Glycine transporter 2 94.13% 99.17%
CHEMBL226 P30542 Adenosine A1 receptor 92.54% 95.93%
CHEMBL2581 P07339 Cathepsin D 92.11% 98.95%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 91.46% 91.11%
CHEMBL3130 O00329 PI3-kinase p110-delta subunit 91.11% 96.47%
CHEMBL253 P34972 Cannabinoid CB2 receptor 90.79% 97.25%
CHEMBL2996 Q05655 Protein kinase C delta 89.98% 97.79%
CHEMBL2955 O95136 Sphingosine 1-phosphate receptor Edg-5 89.85% 92.86%
CHEMBL5255 O00206 Toll-like receptor 4 87.82% 92.50%
CHEMBL3359 P21462 Formyl peptide receptor 1 87.81% 93.56%
CHEMBL3401 O75469 Pregnane X receptor 87.79% 94.73%
CHEMBL2885 P07451 Carbonic anhydrase III 87.19% 87.45%
CHEMBL3137262 O60341 LSD1/CoREST complex 87.05% 97.09%
CHEMBL3880 P07900 Heat shock protein HSP 90-alpha 86.22% 96.21%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 85.74% 95.89%
CHEMBL4581 P52732 Kinesin-like protein 1 85.32% 93.18%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 85.28% 96.00%
CHEMBL1907 P15144 Aminopeptidase N 85.20% 93.31%
CHEMBL2265 P23141 Acyl coenzyme A:cholesterol acyltransferase 84.78% 85.94%
CHEMBL2274 Q9H228 Sphingosine 1-phosphate receptor Edg-8 84.15% 100.00%
CHEMBL4005 P42336 PI3-kinase p110-alpha subunit 83.65% 97.47%
CHEMBL1075162 Q13304 Uracil nucleotide/cysteinyl leukotriene receptor 82.00% 80.33%
CHEMBL2360 P00492 Hypoxanthine-guanine phosphoribosyltransferase 81.95% 87.38%
CHEMBL3476 O15111 Inhibitor of nuclear factor kappa B kinase alpha subunit 80.47% 95.83%
CHEMBL202 P00374 Dihydrofolate reductase 80.06% 89.92%

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 139584485
LOTUS LTS0230029
wikiData Q77370093