Capsanthone

Details

• Internal ID: 38fc1c83-853f-4cdb-b613-b7abe50f5e3b
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Tetraterpenoids > Carotenoids > Xanthophylls
• IUPAC Name: (3R)-3-[(2E,4E,6E,8E,10E,12E,14E,16E,18E)-19-[(4R)-4-hydroxy-2,6,6-trimethylcyclohexen-1-yl]-4,8,13,17-tetramethylnonadeca-2,4,6,8,10,12,14,16,18-nonaenoyl]-3,4,4-trimethylcyclopentan-1-one
• SMILES (Canonical): CC1=C(C(CC(C1)O)(C)C)C=CC(=CC=CC(=CC=CC=C(C)C=CC=C(C)C=CC(=O)C2(CC(=O)CC2(C)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)/C=C/C(=O)[C@@]2(CC(=O)CC2(C)C)C)/C)/C
• InChI: InChI=1S/C40H54O3/c1-29(17-13-19-31(3)21-23-36-33(5)25-34(41)26-38(36,6)7)15-11-12-16-30(2)18-14-20-32(4)22-24-37(43)40(10)28-35(42)27-39(40,8)9/h11-24,34,41H,25-28H2,1-10H3/b12-11+,17-13+,18-14+,23-21+,24-22+,29-15+,30-16+,31-19+,32-20+/t34-,40+/m1/s1
• InChI Key: RSVFJNWBMXVMGE-LXQXRHSASA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₄₀H₅₄O₃
• Molecular Weight: 582.90 g/mol
• Exact Mass: 582.40729558 g/mol
• Topological Polar Surface Area (TPSA): 54.40 Ų
• XlogP: 10.20

Synonyms

• 28368-01-6
• DTXSID901345731
• Q63399388

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	92.06%	96.09%
CHEMBL1806	P11388	DNA topoisomerase II alpha	89.93%	89.00%
CHEMBL2581	P07339	Cathepsin D	89.81%	98.95%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	88.96%	95.56%
CHEMBL1937	Q92769	Histone deacetylase 2	88.29%	94.75%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	87.40%	91.11%
CHEMBL4040	P28482	MAP kinase ERK2	86.76%	83.82%
CHEMBL1293249	Q13887	Kruppel-like factor 5	86.61%	86.33%
CHEMBL1870	P28702	Retinoid X receptor beta	84.55%	95.00%
CHEMBL3524	P56524	Histone deacetylase 4	83.73%	92.97%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	83.31%	99.23%
CHEMBL2004	P48443	Retinoid X receptor gamma	81.83%	100.00%
CHEMBL2007	P16234	Platelet-derived growth factor receptor alpha	81.31%	91.07%
CHEMBL1994	P08235	Mineralocorticoid receptor	81.11%	100.00%

Plants that contains it

• Capsicum annuum

Cross-Links

• PubChem: 21764964
• LOTUS: LTS0174979
• wikiData: Q63399388