trans-(1R,3S)-6-[(3E,5E,7E,9E,11E)-12-[(3R,8S,9R)-9-[(1Z,3E)-4-[(1S,4S,6R)-4-hydroxy-2,2,6-trimethyl-7-oxabicyclo[4.1.0]heptan-1-yl]-2-methylbuta-1,3-dienyl]-3,5,6-trimethyl-3-[(4R,8R)-4,8,12-trimethyltridecyl]-2,8,9,10-tetrahydro-1H-pyrano[3,2-f]chromen-8-yl]-3,7-dimethyltrideca-1,3,5,7,9,11-hexaenylidene]-1,5,5-trimethylcyclohexane-1,3-diol

Details

• Internal ID: 42f58297-2dbf-438d-8f88-4a9d89724569
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Tetraterpenoids > Carotenoids > Xanthophylls
• IUPAC Name: trans-(1R,3S)-6-[(3E,5E,7E,9E,11E)-12-[(3R,8S,9R)-9-[(1Z,3E)-4-[(1S,4S,6R)-4-hydroxy-2,2,6-trimethyl-7-oxabicyclo[4.1.0]heptan-1-yl]-2-methylbuta-1,3-dienyl]-3,5,6-trimethyl-3-[(4R,8R)-4,8,12-trimethyltridecyl]-2,8,9,10-tetrahydro-1H-pyrano[3,2-f]chromen-8-yl]-3,7-dimethyltrideca-1,3,5,7,9,11-hexaenylidene]-1,5,5-trimethylcyclohexane-1,3-diol
• InChI: InChI=1S/C69H104O6/c1-46(2)24-20-26-48(4)28-21-29-49(5)31-23-37-66(15)38-36-58-59-41-55(40-51(7)35-39-69-65(13,14)43-57(71)45-68(69,17)75-69)61(73-62(59)53(9)54(10)63(58)74-66)52(8)32-19-18-25-47(3)27-22-30-50(6)33-34-60-64(11,12)42-56(70)44-67(60,16)72/h18-19,22,25,27,30,32-33,35,39-40,46,48-49,55-57,61,70-72H,20-21,23-24,26,28-29,31,36-38,41-45H2,1-17H3/b19-18+,27-22+,39-35+,47-25+,50-30+,51-40-,52-32+/t34?,48-,49-,55+,56+,57+,61-,66-,67-,68-,69+/m1/s1
• InChI Key: VRWPVBPKEBIXMP-WQSYGDABSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₆₉H₁₀₄O₆
• Molecular Weight: 1029.60 g/mol
• Exact Mass: 1028.78329103 g/mol
• Topological Polar Surface Area (TPSA): 91.70 Ų
• XlogP: 18.50

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
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	98.18%	96.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	96.90%	91.11%
CHEMBL2581	P07339	Cathepsin D	96.41%	98.95%
CHEMBL4681	P42330	Aldo-keto-reductase family 1 member C3	92.87%	89.05%
CHEMBL2996	Q05655	Protein kinase C delta	92.36%	97.79%
CHEMBL3145	P42338	PI3-kinase p110-beta subunit	92.05%	98.75%
CHEMBL3359	P21462	Formyl peptide receptor 1	91.97%	93.56%
CHEMBL1806	P11388	DNA topoisomerase II alpha	91.39%	89.00%
CHEMBL3130	O00329	PI3-kinase p110-delta subunit	90.88%	96.47%
CHEMBL2179	P04062	Beta-glucocerebrosidase	89.29%	85.31%
CHEMBL221	P23219	Cyclooxygenase-1	88.73%	90.17%
CHEMBL3902	P09211	Glutathione S-transferase Pi	88.46%	93.81%
CHEMBL3401	O75469	Pregnane X receptor	86.68%	94.73%
CHEMBL4227	P25090	Lipoxin A4 receptor	86.46%	100.00%
CHEMBL1914	P06276	Butyrylcholinesterase	86.12%	95.00%
CHEMBL5608	Q16288	NT-3 growth factor receptor	85.92%	95.89%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	84.53%	90.71%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	83.99%	95.56%
CHEMBL5103	Q969S8	Histone deacetylase 10	82.78%	90.08%
CHEMBL3004	P33527	Multidrug resistance-associated protein 1	81.50%	96.37%
CHEMBL2514	O95665	Neurotensin receptor 2	81.36%	100.00%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	81.09%	96.00%
CHEMBL220	P22303	Acetylcholinesterase	80.94%	94.45%
CHEMBL2335	P42785	Lysosomal Pro-X carboxypeptidase	80.93%	100.00%
CHEMBL3310	Q96DB2	Histone deacetylase 11	80.69%	88.56%
CHEMBL1994	P08235	Mineralocorticoid receptor	80.56%	100.00%
CHEMBL5028	O14672	ADAM10	80.38%	97.50%

Plants that contains it

• Pittosporum tobira

Cross-Links

• PubChem: 101864655
• LOTUS: LTS0071641
• wikiData: Q105292018