Capsanthone-3,6-epoxide

Details

• Internal ID: e73337ef-bcd4-40e0-8e15-d241db6ddda9
• 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-[(1R,2R,4S)-2-hydroxy-2,6,6-trimethyl-7-oxabicyclo[2.2.1]heptan-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): CC(=CC=CC=C(C)C=CC=C(C)C=CC12C(CC(O1)CC2(C)O)(C)C)C=CC=C(C)C=CC(=O)C3(CC(=O)CC3(C)C)C
• SMILES (Isomeric): C/C(=C\C=C\C=C(/C)\C=C\C=C(/C)\C=C\[C@@]12[C@](C[C@@H](O1)CC2(C)C)(C)O)/C=C/C=C(\C)/C=C/C(=O)[C@@]3(CC(=O)CC3(C)C)C
• InChI: InChI=1S/C40H54O4/c1-29(17-13-19-31(3)21-22-35(42)38(9)26-33(41)25-36(38,5)6)15-11-12-16-30(2)18-14-20-32(4)23-24-40-37(7,8)27-34(44-40)28-39(40,10)43/h11-24,34,43H,25-28H2,1-10H3/b12-11+,17-13+,18-14+,22-21+,24-23+,29-15+,30-16+,31-19+,32-20+/t34-,38-,39+,40+/m0/s1
• InChI Key: JVHYYZMBYJJGJM-ZMDGZUOKSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₄₀H₅₄O₄
• Molecular Weight: 598.90 g/mol
• Exact Mass: 598.40221020 g/mol
• Topological Polar Surface Area (TPSA): 63.60 Ų
• XlogP: 9.60

Synonyms

• Q63409191

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	93.32%	91.11%
CHEMBL1806	P11388	DNA topoisomerase II alpha	90.07%	89.00%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	90.03%	96.09%
CHEMBL1937	Q92769	Histone deacetylase 2	86.66%	94.75%
CHEMBL1994	P08235	Mineralocorticoid receptor	83.29%	100.00%
CHEMBL1293249	Q13887	Kruppel-like factor 5	82.91%	86.33%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	82.25%	99.23%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	81.60%	95.56%

Plants that contains it

• Capsicum annuum

Cross-Links

• PubChem: 134742525
• LOTUS: LTS0068029
• wikiData: Q63409191