[(1R,3S,6S)-1,5,5-trimethyl-6-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-3,7,12,16-tetramethyl-18-[(1S,4S,6R)-2,2,6-trimethyl-4-tetradecanoyloxy-7-oxabicyclo[4.1.0]heptan-1-yl]octadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-7-oxabicyclo[4.1.0]heptan-3-yl] hexadecanoate

Details

• Internal ID: 7c15f768-07e5-4696-9e52-443dbed8f264
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Tetraterpenoids > Carotenoids > Xanthophylls
• IUPAC Name: [(1R,3S,6S)-1,5,5-trimethyl-6-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-3,7,12,16-tetramethyl-18-[(1S,4S,6R)-2,2,6-trimethyl-4-tetradecanoyloxy-7-oxabicyclo[4.1.0]heptan-1-yl]octadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-7-oxabicyclo[4.1.0]heptan-3-yl] hexadecanoate
• SMILES (Canonical): CCCCCCCCCCCCCCCC(=O)OC1CC(C2(C(C1)(O2)C)C=CC(=CC=CC(=CC=CC=C(C)C=CC=C(C)C=CC34C(CC(CC3(O4)C)OC(=O)CCCCCCCCCCCCC)(C)C)C)C)(C)C
• SMILES (Isomeric): CCCCCCCCCCCCCCCC(=O)O[C@@H]1C[C@@]2([C@@](O2)(C(C1)(C)C)/C=C/C(=C/C=C/C(=C/C=C/C=C(\C)/C=C/C=C(\C)/C=C/[C@]34[C@](O3)(C[C@H](CC4(C)C)OC(=O)CCCCCCCCCCCCC)C)/C)/C)C
• InChI: InChI=1S/C70H112O6/c1-13-15-17-19-21-23-25-26-28-30-32-34-36-48-64(72)74-62-54-66(9,10)70(68(12,56-62)76-70)52-50-60(6)46-40-44-58(4)42-38-37-41-57(3)43-39-45-59(5)49-51-69-65(7,8)53-61(55-67(69,11)75-69)73-63(71)47-35-33-31-29-27-24-22-20-18-16-14-2/h37-46,49-52,61-62H,13-36,47-48,53-56H2,1-12H3/b38-37+,43-39+,44-40+,51-49+,52-50+,57-41+,58-42+,59-45+,60-46+/t61-,62-,67+,68+,69-,70-/m0/s1
• InChI Key: ORPXRTKANJUSAD-NEGDZELJSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₇₀H₁₁₂O₆
• Molecular Weight: 1049.60 g/mol
• Exact Mass: 1048.84589129 g/mol
• Topological Polar Surface Area (TPSA): 77.70 Ų
• XlogP: 24.50

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
No predicted properties yet!

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL230	P35354	Cyclooxygenase-2	99.03%	89.63%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	98.86%	96.09%
CHEMBL299	P17252	Protein kinase C alpha	97.66%	98.03%
CHEMBL3060	Q9Y345	Glycine transporter 2	95.96%	99.17%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	95.59%	91.11%
CHEMBL2996	Q05655	Protein kinase C delta	95.12%	97.79%
CHEMBL5255	O00206	Toll-like receptor 4	91.62%	92.50%
CHEMBL2581	P07339	Cathepsin D	90.90%	98.95%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	89.61%	96.95%
CHEMBL4187	Q99250	Sodium channel protein type II alpha subunit	86.41%	95.50%
CHEMBL3045	P05771	Protein kinase C beta	85.94%	97.63%
CHEMBL2274	Q9H228	Sphingosine 1-phosphate receptor Edg-8	85.87%	100.00%
CHEMBL253	P34972	Cannabinoid CB2 receptor	85.60%	97.25%
CHEMBL340	P08684	Cytochrome P450 3A4	84.41%	91.19%
CHEMBL3430907	Q96GD4	Aurora kinase B/Inner centromere protein	84.11%	97.50%
CHEMBL4227	P25090	Lipoxin A4 receptor	83.98%	100.00%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	83.03%	94.45%
CHEMBL1293267	Q9HC97	G-protein coupled receptor 35	82.98%	89.34%
CHEMBL1806	P11388	DNA topoisomerase II alpha	82.95%	89.00%
CHEMBL2265	P23141	Acyl coenzyme A:cholesterol acyltransferase	82.68%	85.94%
CHEMBL3137262	O60341	LSD1/CoREST complex	82.50%	97.09%
CHEMBL2288	Q13526	Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1	82.03%	91.71%
CHEMBL2955	O95136	Sphingosine 1-phosphate receptor Edg-5	81.98%	92.86%
CHEMBL1293249	Q13887	Kruppel-like factor 5	81.34%	86.33%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	81.18%	99.23%
CHEMBL3130	O00329	PI3-kinase p110-delta subunit	80.80%	96.47%
CHEMBL5608	Q16288	NT-3 growth factor receptor	80.19%	95.89%

Plants that contains it

• Solanum tuberosum

Cross-Links

• PubChem: 13932677
• LOTUS: LTS0180314
• wikiData: Q105198361