1-[2,4,6-trihydroxy-3-[7-hydroxy-2-(4-hydroxyphenyl)-3,4-dihydro-2H-chromen-4-yl]phenyl]dodecan-1-one

Details

• Internal ID: bacf37df-0d8b-4cac-a7ef-3556c1cf1b49
• Taxonomy: Phenylpropanoids and polyketides > Flavonoids > Hydroxyflavonoids > 7-hydroxyflavonoids
• IUPAC Name: 1-[2,4,6-trihydroxy-3-[7-hydroxy-2-(4-hydroxyphenyl)-3,4-dihydro-2H-chromen-4-yl]phenyl]dodecan-1-one
• SMILES (Canonical): CCCCCCCCCCCC(=O)C1=C(C=C(C(=C1O)C2CC(OC3=C2C=CC(=C3)O)C4=CC=C(C=C4)O)O)O
• SMILES (Isomeric): CCCCCCCCCCCC(=O)C1=C(C=C(C(=C1O)C2CC(OC3=C2C=CC(=C3)O)C4=CC=C(C=C4)O)O)O
• InChI: InChI=1S/C33H40O7/c1-2-3-4-5-6-7-8-9-10-11-26(36)32-28(38)20-27(37)31(33(32)39)25-19-29(21-12-14-22(34)15-13-21)40-30-18-23(35)16-17-24(25)30/h12-18,20,25,29,34-35,37-39H,2-11,19H2,1H3
• InChI Key: JGXZVDAPLSTBGZ-UHFFFAOYSA-N
• Popularity: 6 references in papers

Physical and Chemical Properties

• Molecular Formula: C₃₃H₄₀O₇
• Molecular Weight: 548.70 g/mol
• Exact Mass: 548.27740361 g/mol
• Topological Polar Surface Area (TPSA): 127.00 Ų
• XlogP: 8.90

Synonyms

• 1-[2,4,6-trihydroxy-3-[7-hydroxy-2-(4-hydroxyphenyl)-3,4-dihydro-2H-chromen-4-yl]phenyl]dodecan-1-one
• YM 26567-1
• YM-26567-1
• 1-[2,4,6-trihydroxy-3-[(2R,4R)-7-hydroxy-2-(4-hydroxyphenyl)-3,4-dihydro-2H-chromen-4-yl]phenyl]dodecan-1-one
• DTXSID20929724
• CHEBI:183847
• AKOS040754529
• (+)-trans-4-(3-Dodecanoyl-2,4,6-trihydroxyphenyl)-7-hydroxy-2-(4-hydroxyphenyl)chroman
• 1-(3-(3,4-Dihydro-7-hydroxy-2-(4-hydroxyphenyl)-2H-1-benzopyran-4-yl)-2,4,6-trihydroxyphenyl)-1-dodecanone
• 1-{2,4,6-Trihydroxy-3-[7-hydroxy-2-(4-hydroxyphenyl)-3,4-dihydro-2H-1-benzopyran-4-yl]phenyl}dodecan-1-one
• 1-Dodecanone, 1-(3-(3,4-dihydro-7-hydroxy-2-(4-hydroxyphenyl)-2H-1-benzopyran-4-yl)-2,4,6-trihydroxyphenyl)-

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	98.11%	96.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	97.61%	91.11%
CHEMBL3060	Q9Y345	Glycine transporter 2	97.38%	99.17%
CHEMBL2581	P07339	Cathepsin D	96.24%	98.95%
CHEMBL3137262	O60341	LSD1/CoREST complex	95.77%	97.09%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	93.98%	94.45%
CHEMBL4769	O95749	Geranylgeranyl pyrophosphate synthetase	93.18%	92.08%
CHEMBL1806	P11388	DNA topoisomerase II alpha	89.29%	89.00%
CHEMBL3359	P21462	Formyl peptide receptor 1	89.09%	93.56%
CHEMBL217	P14416	Dopamine D2 receptor	88.19%	95.62%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	87.06%	90.71%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	85.91%	99.23%
CHEMBL230	P35354	Cyclooxygenase-2	85.65%	89.63%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	83.93%	95.56%
CHEMBL1293249	Q13887	Kruppel-like factor 5	81.98%	86.33%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	80.73%	95.89%
CHEMBL3401	O75469	Pregnane X receptor	80.01%	94.73%
CHEMBL2274	Q9H228	Sphingosine 1-phosphate receptor Edg-8	80.00%	100.00%

Plants that contains it

• Knema elegans

Cross-Links

• PubChem: 132031
• LOTUS: LTS0081947
• wikiData: Q82904800