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Glycolipid G3

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 4d3df891-dd5a-4d92-9992-da1c355ef6ad
Taxonomy Lipids and lipid-like molecules > Glycerolipids > Glycosylglycerols > Glycosyldiradylglycerols > Glycosylalkylacylglycerols
IUPAC Name [(2R,3S,4S,5R,6R)-6-[(2R,3R,5R,6S)-3,5-dihydroxy-2-(hydroxymethyl)-6-(2-pentadecanoyloxy-3-pentadecoxypropoxy)oxan-4-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl pentadecanoate
SMILES (Canonical) CCCCCCCCCCCCCCCOCC(COC1C(C(C(C(O1)CO)O)OC2C(C(C(C(O2)COC(=O)CCCCCCCCCCCCCC)O)O)O)O)OC(=O)CCCCCCCCCCCCCC
SMILES (Isomeric) CCCCCCCCCCCCCCCOCC(CO[C@@H]1[C@@H](C([C@@H]([C@H](O1)CO)O)O[C@@H]2[C@@H]([C@H]([C@@H]([C@H](O2)COC(=O)CCCCCCCCCCCCCC)O)O)O)O)OC(=O)CCCCCCCCCCCCCC
InChI InChI=1S/C60H114O15/c1-4-7-10-13-16-19-22-25-28-31-34-37-40-43-69-45-48(72-52(63)42-39-36-33-30-27-24-21-18-15-12-9-6-3)46-71-59-57(68)58(54(65)49(44-61)73-59)75-60-56(67)55(66)53(64)50(74-60)47-70-51(62)41-38-35-32-29-26-23-20-17-14-11-8-5-2/h48-50,53-61,64-68H,4-47H2,1-3H3/t48?,49-,50-,53-,54-,55+,56-,57-,58?,59+,60-/m1/s1
InChI Key HALHDMQECQAMSZ-LKJLMDQKSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C60H114O15
Molecular Weight 1075.50 g/mol
Exact Mass 1074.81577293 g/mol
Topological Polar Surface Area (TPSA) 220.00 Ų
XlogP 17.00
Atomic LogP (AlogP) 11.38
H-Bond Acceptor 15
H-Bond Donor 6
Rotatable Bonds 51

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of Glycolipid G3

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption - 0.7354 73.54%
Caco-2 - 0.8600 86.00%
Blood Brain Barrier - 0.6250 62.50%
Human oral bioavailability - 0.8286 82.86%
Subcellular localzation Mitochondria 0.8257 82.57%
OATP2B1 inhibitior - 0.5684 56.84%
OATP1B1 inhibitior + 0.8432 84.32%
OATP1B3 inhibitior + 0.8619 86.19%
MATE1 inhibitior - 0.9812 98.12%
OCT2 inhibitior - 0.6250 62.50%
BSEP inhibitior + 0.9231 92.31%
P-glycoprotein inhibitior + 0.7006 70.06%
P-glycoprotein substrate - 0.6884 68.84%
CYP3A4 substrate + 0.6566 65.66%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8913 89.13%
CYP3A4 inhibition - 0.6198 61.98%
CYP2C9 inhibition - 0.8827 88.27%
CYP2C19 inhibition - 0.8497 84.97%
CYP2D6 inhibition - 0.9314 93.14%
CYP1A2 inhibition - 0.8943 89.43%
CYP2C8 inhibition + 0.4492 44.92%
CYP inhibitory promiscuity - 0.9780 97.80%
UGT catelyzed + 0.6000 60.00%
Carcinogenicity (binary) - 0.9800 98.00%
Carcinogenicity (trinary) Non-required 0.7125 71.25%
Eye corrosion - 0.9903 99.03%
Eye irritation - 0.8891 88.91%
Skin irritation - 0.8185 81.85%
Skin corrosion - 0.9670 96.70%
Ames mutagenesis - 0.6454 64.54%
Human Ether-a-go-go-Related Gene inhibition - 0.3641 36.41%
Micronuclear - 0.8500 85.00%
Hepatotoxicity - 0.7000 70.00%
skin sensitisation - 0.9376 93.76%
Respiratory toxicity - 0.6889 68.89%
Reproductive toxicity - 0.7000 70.00%
Mitochondrial toxicity - 0.5625 56.25%
Nephrotoxicity + 0.4616 46.16%
Acute Oral Toxicity (c) III 0.6199 61.99%
Estrogen receptor binding + 0.7567 75.67%
Androgen receptor binding - 0.6237 62.37%
Thyroid receptor binding - 0.6199 61.99%
Glucocorticoid receptor binding - 0.6302 63.02%
Aromatase binding + 0.5709 57.09%
PPAR gamma + 0.6190 61.90%
Honey bee toxicity - 0.8319 83.19%
Biodegradation - 0.6500 65.00%
Crustacea aquatic toxicity + 0.6364 63.64%
Fish aquatic toxicity + 0.8716 87.16%

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
CHEMBL3060 Q9Y345 Glycine transporter 2 98.11% 99.17%
CHEMBL5255 O00206 Toll-like receptor 4 98.07% 92.50%
CHEMBL2265 P23141 Acyl coenzyme A:cholesterol acyltransferase 97.12% 85.94%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 96.61% 96.09%
CHEMBL335 P18031 Protein-tyrosine phosphatase 1B 95.63% 95.17%
CHEMBL3892 Q99500 Sphingosine 1-phosphate receptor Edg-3 95.19% 97.29%
CHEMBL2581 P07339 Cathepsin D 92.91% 98.95%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 92.19% 91.11%
CHEMBL253 P34972 Cannabinoid CB2 receptor 90.95% 97.25%
CHEMBL2111367 P27986 PI3-kinase p110-alpha/p85-alpha 89.25% 94.33%
CHEMBL3359 P21462 Formyl peptide receptor 1 88.64% 93.56%
CHEMBL2274 Q9H228 Sphingosine 1-phosphate receptor Edg-8 88.23% 100.00%
CHEMBL3401 O75469 Pregnane X receptor 87.44% 94.73%
CHEMBL4227 P25090 Lipoxin A4 receptor 86.92% 100.00%
CHEMBL4769 O95749 Geranylgeranyl pyrophosphate synthetase 86.34% 92.08%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 86.12% 96.00%
CHEMBL3130 O00329 PI3-kinase p110-delta subunit 85.69% 96.47%
CHEMBL1075162 Q13304 Uracil nucleotide/cysteinyl leukotriene receptor 84.52% 80.33%
CHEMBL3880 P07900 Heat shock protein HSP 90-alpha 83.40% 96.21%
CHEMBL5043 Q6P179 Endoplasmic reticulum aminopeptidase 2 83.37% 91.81%
CHEMBL340 P08684 Cytochrome P450 3A4 83.33% 91.19%
CHEMBL2955 O95136 Sphingosine 1-phosphate receptor Edg-5 82.78% 92.86%
CHEMBL3137262 O60341 LSD1/CoREST complex 81.87% 97.09%
CHEMBL1907602 P06493 Cyclin-dependent kinase 1/cyclin B1 81.23% 91.24%
CHEMBL1806 P11388 DNA topoisomerase II alpha 80.57% 89.00%
CHEMBL1293316 Q9HBX9 Relaxin receptor 1 80.56% 82.50%

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 139583851
LOTUS LTS0170023
wikiData Q75068281