Cryptocapsin

Details

• Internal ID: 06de9eba-b653-457c-bc30-5dc688662cea
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Tetraterpenoids > Carotenoids > Xanthophylls
• IUPAC Name: (2E,4E,6E,8E,10E,12E,14E,16E,18E)-1-[(1R,4S)-4-hydroxy-1,2,2-trimethylcyclopentyl]-4,8,13,17-tetramethyl-19-(2,6,6-trimethylcyclohexen-1-yl)nonadeca-2,4,6,8,10,12,14,16,18-nonaen-1-one
• SMILES (Canonical): CC1=C(C(CCC1)(C)C)C=CC(=CC=CC(=CC=CC=C(C)C=CC=C(C)C=CC(=O)C2(CC(CC2(C)C)O)C)C)C
• SMILES (Isomeric): CC1=C(C(CCC1)(C)C)/C=C/C(=C/C=C/C(=C/C=C/C=C(\C)/C=C/C=C(\C)/C=C/C(=O)[C@@]2(C[C@H](CC2(C)C)O)C)/C)/C
• InChI: InChI=1S/C40H56O2/c1-30(18-13-20-32(3)23-25-36-34(5)22-15-27-38(36,6)7)16-11-12-17-31(2)19-14-21-33(4)24-26-37(42)40(10)29-35(41)28-39(40,8)9/h11-14,16-21,23-26,35,41H,15,22,27-29H2,1-10H3/b12-11+,18-13+,19-14+,25-23+,26-24+,30-16+,31-17+,32-20+,33-21+/t35-,40-/m0/s1
• InChI Key: ITZNDVRDABSNRE-VUWSZMCHSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₄₀H₅₆O₂
• Molecular Weight: 568.90 g/mol
• Exact Mass: 568.42803102 g/mol
• Topological Polar Surface Area (TPSA): 37.30 Ų
• XlogP: 11.90

Synonyms

• 7044-42-0
• SCHEMBL983604
• CHEBI:176096
• DTXSID001317913
• LMPR01070049
• Q63408946
• (2E,4E,6E,8E,10E,12E,14E,16E,18E)-1-[(1R,4S)-4-hydroxy-1,2,2-trimethylcyclopentyl]-4,8,13,17-tetramethyl-19-(2,6,6-trimethylcyclohexen-1-yl)nonadeca-2,4,6,8,10,12,14,16,18-nonaen-1-one

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	93.69%	96.09%
CHEMBL2061	P19793	Retinoid X receptor alpha	93.24%	91.67%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	92.64%	91.11%
CHEMBL1870	P28702	Retinoid X receptor beta	92.40%	95.00%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	90.74%	95.50%
CHEMBL2004	P48443	Retinoid X receptor gamma	90.62%	100.00%
CHEMBL1994	P08235	Mineralocorticoid receptor	86.93%	100.00%
CHEMBL2581	P07339	Cathepsin D	85.59%	98.95%
CHEMBL1293249	Q13887	Kruppel-like factor 5	85.02%	86.33%
CHEMBL1937	Q92769	Histone deacetylase 2	84.79%	94.75%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	84.16%	95.56%
CHEMBL2007	P16234	Platelet-derived growth factor receptor alpha	82.33%	91.07%
CHEMBL2041	P07949	Tyrosine-protein kinase receptor RET	82.12%	91.79%
CHEMBL1806	P11388	DNA topoisomerase II alpha	81.83%	89.00%
CHEMBL2288	Q13526	Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1	81.70%	91.71%
CHEMBL230	P35354	Cyclooxygenase-2	81.54%	89.63%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	80.52%	99.23%

Plants that contains it

• Capsicum annuum

Cross-Links

• PubChem: 14515709
• LOTUS: LTS0082698
• wikiData: Q63408946