(2R,3S,5R)-3,6,8,8-tetramethyl-2-[(3E,7R,11S)-4,7,11,12-tetramethyl-8-methylidenetrideca-3,12-dienyl]-7-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-3,7,12,16-tetramethyl-18-[(1R)-2,6,6-trimethylcyclohex-2-en-1-yl]octadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-3-[(3R,7R)-3,7,8-trimethyl-4-methylidenenon-8-enyl]-1,4-dioxaspiro[4.5]dec-6-ene

Details

• Internal ID: 41048503-2f8b-4dc5-8a2a-e4f4e821e3b4
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Tetraterpenoids > Carotenoids > Xanthophylls
• IUPAC Name: (2R,3S,5R)-3,6,8,8-tetramethyl-2-[(3E,7R,11S)-4,7,11,12-tetramethyl-8-methylidenetrideca-3,12-dienyl]-7-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-3,7,12,16-tetramethyl-18-[(1R)-2,6,6-trimethylcyclohex-2-en-1-yl]octadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-3-[(3R,7R)-3,7,8-trimethyl-4-methylidenenon-8-enyl]-1,4-dioxaspiro[4.5]dec-6-ene
• InChI: InChI=1S/C74H112O2/c1-53(2)60(10)42-44-63(13)62(12)41-38-57(7)35-27-37-70-73(22,50-48-65(15)64(14)45-43-61(11)54(3)4)76-74(75-70)52-51-72(20,21)69(67(74)17)47-40-59(9)34-26-32-56(6)30-24-23-29-55(5)31-25-33-58(8)39-46-68-66(16)36-28-49-71(68,18)19/h23-26,29-36,39-40,46-47,60-62,65,68,70H,1,3,13-14,27-28,37-38,41-45,48-52H2,2,4-12,15-22H3/b24-23+,31-25+,32-26+,46-39+,47-40+,55-29+,56-30+,57-35+,58-33+,59-34+/t60-,61+,62+,65+,68-,70+,73-,74+/m0/s1
• InChI Key: YVJCUYUFVJHQIC-VNVFHUCESA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₇₄H₁₁₂O₂
• Molecular Weight: 1033.70 g/mol
• Exact Mass: 1032.86623281 g/mol
• Topological Polar Surface Area (TPSA): 18.50 Ų
• XlogP: 25.10

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
CHEMBL4040	P28482	MAP kinase ERK2	97.90%	83.82%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	96.79%	96.09%
CHEMBL253	P34972	Cannabinoid CB2 receptor	96.71%	97.25%
CHEMBL2004	P48443	Retinoid X receptor gamma	93.57%	100.00%
CHEMBL2581	P07339	Cathepsin D	93.25%	98.95%
CHEMBL2061	P19793	Retinoid X receptor alpha	92.76%	91.67%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	91.59%	91.11%
CHEMBL1870	P28702	Retinoid X receptor beta	91.22%	95.00%
CHEMBL221	P23219	Cyclooxygenase-1	90.91%	90.17%
CHEMBL1293249	Q13887	Kruppel-like factor 5	88.62%	86.33%
CHEMBL3130	O00329	PI3-kinase p110-delta subunit	87.81%	96.47%
CHEMBL3401	O75469	Pregnane X receptor	87.68%	94.73%
CHEMBL5608	Q16288	NT-3 growth factor receptor	87.55%	95.89%
CHEMBL218	P21554	Cannabinoid CB1 receptor	87.29%	96.61%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	86.43%	95.50%
CHEMBL1806	P11388	DNA topoisomerase II alpha	85.37%	89.00%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	85.04%	95.56%
CHEMBL3137262	O60341	LSD1/CoREST complex	84.57%	97.09%
CHEMBL4073	P09237	Matrix metalloproteinase 7	83.54%	97.56%
CHEMBL241	Q14432	Phosphodiesterase 3A	83.46%	92.94%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	81.84%	95.89%
CHEMBL4227	P25090	Lipoxin A4 receptor	81.70%	100.00%
CHEMBL3359	P21462	Formyl peptide receptor 1	81.35%	93.56%
CHEMBL1994	P08235	Mineralocorticoid receptor	81.29%	100.00%
CHEMBL4681	P42330	Aldo-keto-reductase family 1 member C3	81.08%	89.05%
CHEMBL3430907	Q96GD4	Aurora kinase B/Inner centromere protein	80.46%	97.50%
CHEMBL5163	Q9NY46	Sodium channel protein type III alpha subunit	80.17%	96.90%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 162933096
• LOTUS: LTS0215283
• wikiData: Q105365439