bipinnatone A

Details

• Internal ID: 161668f5-3347-4ca9-bbf1-3c690e820823
• Taxonomy: Phenylpropanoids and polyketides > Linear 1,3-diarylpropanoids > Chalcones and dihydrochalcones > 2-Hydroxy-dihydrochalcones
• IUPAC Name: 3-[4-hydroxy-3-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]phenyl]-1-(2,4,6-trihydroxyphenyl)propan-1-one
• SMILES (Canonical): CC(=CCCC(=CCCC(=CCC1=C(C=CC(=C1)CCC(=O)C2=C(C=C(C=C2O)O)O)O)C)C)C
• SMILES (Isomeric): CC(=CCC/C(=C/CC/C(=C/CC1=C(C=CC(=C1)CCC(=O)C2=C(C=C(C=C2O)O)O)O)/C)/C)C
• InChI: InChI=1S/C30H38O5/c1-20(2)7-5-8-21(3)9-6-10-22(4)11-14-24-17-23(12-15-26(24)32)13-16-27(33)30-28(34)18-25(31)19-29(30)35/h7,9,11-12,15,17-19,31-32,34-35H,5-6,8,10,13-14,16H2,1-4H3/b21-9+,22-11+
• InChI Key: SJBBGMVJNAOUOI-VLURGLOZSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₃₀H₃₈O₅
• Molecular Weight: 478.60 g/mol
• Exact Mass: 478.27192431 g/mol
• Topological Polar Surface Area (TPSA): 98.00 Ų
• XlogP: 8.30

Synonyms

• CHEBI:65498
• 3-{4-hydroxy-3-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trien-1-yl]phenyl}-1-(2,4,6-trihydroxyphenyl)propan-1-one
• CHEMBL525006
• DTXSID401108207
• Q27133939
• 1065546-02-2
• 3-[4-Hydroxy-3-[(2E,6E)-3,7,11-trimethyl-2,6,10-dodecatrien-1-yl]phenyl]-1-(2,4,6-trihydroxyphenyl)-1-propanone
• 3-[4-hydroxy-3-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]phenyl]-1-(2,4,6-trihydroxyphenyl)propan-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
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	97.60%	91.11%
CHEMBL4769	O95749	Geranylgeranyl pyrophosphate synthetase	96.52%	92.08%
CHEMBL2581	P07339	Cathepsin D	95.93%	98.95%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	93.89%	94.45%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	93.88%	96.09%
CHEMBL3401	O75469	Pregnane X receptor	93.13%	94.73%
CHEMBL3060	Q9Y345	Glycine transporter 2	90.82%	99.17%
CHEMBL1929	P47989	Xanthine dehydrogenase	88.97%	96.12%
CHEMBL1293249	Q13887	Kruppel-like factor 5	86.92%	86.33%
CHEMBL2039	P27338	Monoamine oxidase B	86.09%	92.51%
CHEMBL4208	P20618	Proteasome component C5	86.09%	90.00%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	84.72%	95.50%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	83.01%	96.95%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	82.61%	90.71%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	82.40%	95.56%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	80.39%	99.15%

Plants that contains it

• Boronia bipinnata

Cross-Links

• PubChem: 25016410
• LOTUS: LTS0091893
• wikiData: Q27133939