(6S,7Ar)-2-[(2E,4E,6E,8E,10E,12E,14E,16E)-17-[(4R)-4-hydroxy-2,6,6-trimethylcyclohexen-1-yl]-6,11,15-trimethylheptadeca-2,4,6,8,10,12,14,16-octaen-2-yl]-4,4,7a-trimethyl-2,5,6,7-tetrahydro-1-benzofuran-6-ol

Details

• Internal ID: c2725f2f-53d5-4c4d-81db-ebb9f7e03ef7
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Tetraterpenoids > Carotenoids > Xanthophylls
• IUPAC Name: (6S,7aR)-2-[(2E,4E,6E,8E,10E,12E,14E,16E)-17-[(4R)-4-hydroxy-2,6,6-trimethylcyclohexen-1-yl]-6,11,15-trimethylheptadeca-2,4,6,8,10,12,14,16-octaen-2-yl]-4,4,7a-trimethyl-2,5,6,7-tetrahydro-1-benzofuran-6-ol
• SMILES (Canonical): CC1=C(C(CC(C1)O)(C)C)C=CC(=CC=CC(=CC=CC=C(C)C=CC=C(C)C2C=C3C(CC(CC3(O2)C)O)(C)C)C)C
• SMILES (Isomeric): CC1=C(C(C[C@@H](C1)O)(C)C)/C=C/C(=C/C=C/C(=C/C=C/C=C(\C)/C=C/C=C(\C)/C2C=C3[C@](O2)(C[C@H](CC3(C)C)O)C)/C)/C
• InChI: InChI=1S/C40H56O3/c1-28(17-13-18-30(3)21-22-35-32(5)23-33(41)25-38(35,6)7)15-11-12-16-29(2)19-14-20-31(4)36-24-37-39(8,9)26-34(42)27-40(37,10)43-36/h11-22,24,33-34,36,41-42H,23,25-27H2,1-10H3/b12-11+,17-13+,19-14+,22-21+,28-15+,29-16+,30-18+,31-20+/t33-,34+,36?,40-/m1/s1
• InChI Key: IFYMEZNJCAQUME-HHBFRJADSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₄₀H₅₆O₃
• Molecular Weight: 584.90 g/mol
• Exact Mass: 584.42294564 g/mol
• Topological Polar Surface Area (TPSA): 49.70 Ų
• XlogP: 10.00

Synonyms

• Mutatoxanthin
• (6S,7Ar)-2-[(2E,4E,6E,8E,10E,12E,14E,16E)-17-[(4R)-4-hydroxy-2,6,6-trimethylcyclohexen-1-yl]-6,11,15-trimethylheptadeca-2,4,6,8,10,12,14,16-octaen-2-yl]-4,4,7a-trimethyl-2,5,6,7-tetrahydro-1-benzofuran-6-ol
• DTXSID601317709

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
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	96.07%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	93.38%	96.09%
CHEMBL1806	P11388	DNA topoisomerase II alpha	88.85%	89.00%
CHEMBL3401	O75469	Pregnane X receptor	88.70%	94.73%
CHEMBL4040	P28482	MAP kinase ERK2	87.71%	83.82%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	86.88%	95.56%
CHEMBL3359	P21462	Formyl peptide receptor 1	85.56%	93.56%
CHEMBL241	Q14432	Phosphodiesterase 3A	84.69%	92.94%
CHEMBL2004	P48443	Retinoid X receptor gamma	84.29%	100.00%
CHEMBL2581	P07339	Cathepsin D	84.23%	98.95%
CHEMBL1870	P28702	Retinoid X receptor beta	84.22%	95.00%
CHEMBL5608	Q16288	NT-3 growth factor receptor	83.57%	95.89%
CHEMBL1994	P08235	Mineralocorticoid receptor	83.14%	100.00%
CHEMBL2061	P19793	Retinoid X receptor alpha	82.97%	91.67%
CHEMBL2335	P42785	Lysosomal Pro-X carboxypeptidase	82.86%	100.00%
CHEMBL1293249	Q13887	Kruppel-like factor 5	82.62%	86.33%
CHEMBL3192	Q9BY41	Histone deacetylase 8	82.24%	93.99%

Plants that contains it

• Averrhoa carambola
• Citrus cavaleriei
• Eschscholzia californica
• Metasequoia glyptostroboides
• Polypodium virginianum
• Vitis vinifera

Cross-Links

• PubChem: 134737870
• LOTUS: LTS0100944
• wikiData: Q104253037