Lophirachalcone

Details

• Internal ID: 2459ac10-9946-4fea-ad36-45cdb09b93dd
• Taxonomy: Phenylpropanoids and polyketides > 2-arylbenzofuran flavonoids
• IUPAC Name: (E)-3-[(2R)-3-[(R)-[5-[(2R,3S,4S,5S)-4-(2,4-dihydroxybenzoyl)-5-(4-hydroxyphenyl)-3-[(4-hydroxyphenyl)methyl]oxolan-2-yl]-2,4-dihydroxyphenyl]-(2,4-dihydroxyphenyl)methyl]-2-(4-hydroxyphenyl)-2,3-dihydro-1-benzofuran-5-yl]-1-(2,4-dihydroxyphenyl)prop-2-en-1-one
• SMILES (Canonical): C1=CC(=CC=C1CC2C(C(OC2C3=CC(=C(C=C3O)O)C(C4C(OC5=C4C=C(C=C5)C=CC(=O)C6=C(C=C(C=C6)O)O)C7=CC=C(C=C7)O)C8=C(C=C(C=C8)O)O)C9=CC=C(C=C9)O)C(=O)C1=C(C=C(C=C1)O)O)O
• SMILES (Isomeric): C1=CC(=CC=C1C[C@H]2[C@@H]([C@H](O[C@H]2C3=CC(=C(C=C3O)O)[C@H](C4[C@@H](OC5=C4C=C(C=C5)/C=C/C(=O)C6=C(C=C(C=C6)O)O)C7=CC=C(C=C7)O)C8=C(C=C(C=C8)O)O)C9=CC=C(C=C9)O)C(=O)C1=C(C=C(C=C1)O)O)O
• InChI: InChI=1S/C60H48O15/c61-34-9-1-30(2-10-34)24-46-56(57(73)42-20-17-39(66)27-50(42)70)59(33-7-13-36(63)14-8-33)75-60(46)44-28-43(51(71)29-52(44)72)54(41-19-16-38(65)26-49(41)69)55-45-23-31(3-21-47(67)40-18-15-37(64)25-48(40)68)4-22-53(45)74-58(55)32-5-11-35(62)12-6-32/h1-23,25-29,46,54-56,58-66,68-72H,24H2/b21-3+/t46-,54+,55?,56+,58-,59+,60-/m0/s1
• InChI Key: HUSLZNYNWSUNJK-GEIIHYOISA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₆₀H₄₈O₁₅
• Molecular Weight: 1009.00 g/mol
• Exact Mass: 1008.29932082 g/mol
• Topological Polar Surface Area (TPSA): 275.00 Ų
• XlogP: 10.20

Synonyms

• 122585-40-4
• (E)-3-[(2R)-3-[(R)-[5-[(2R,3S,4S,5S)-4-(2,4-dihydroxybenzoyl)-5-(4-hydroxyphenyl)-3-[(4-hydroxyphenyl)methyl]oxolan-2-yl]-2,4-dihydroxyphenyl]-(2,4-dihydroxyphenyl)methyl]-2-(4-hydroxyphenyl)-2,3-dihydro-1-benzofuran-5-yl]-1-(2,4-dihydroxyphenyl)prop-2-en-1-one
• 2-Propen-1-one, 3-(3-((5-(4-(2,4-dihydroxybenzoyl)tetrahydro-5-(4-hydroxyphenyl)-3-((4-hydroxyphenyl)methyl)-2-furanyl)-2,4-dihydroxyphenyl)(2,4-dihydroxyphenyl)methyl)-2-(4-hydroxyphenyl)-5-benzofuranyl)-1-(2,4-dihydroxyphenyl)-, (2alpha(R*(2R*,3R*,5(E))),3alpha,4beta,5alpha)-(+)-

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	97.78%	91.11%
CHEMBL2581	P07339	Cathepsin D	97.75%	98.95%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	95.42%	96.09%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	93.82%	94.45%
CHEMBL335	P18031	Protein-tyrosine phosphatase 1B	93.14%	95.17%
CHEMBL1806	P11388	DNA topoisomerase II alpha	92.31%	89.00%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	92.12%	95.89%
CHEMBL3401	O75469	Pregnane X receptor	91.32%	94.73%
CHEMBL1951	P21397	Monoamine oxidase A	90.79%	91.49%
CHEMBL206	P03372	Estrogen receptor alpha	90.12%	97.64%
CHEMBL1293249	Q13887	Kruppel-like factor 5	89.25%	86.33%
CHEMBL3060	Q9Y345	Glycine transporter 2	88.99%	99.17%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	88.61%	95.50%
CHEMBL3194	P02766	Transthyretin	88.17%	90.71%
CHEMBL3137262	O60341	LSD1/CoREST complex	87.84%	97.09%
CHEMBL5852	Q96P65	Pyroglutamylated RFamide peptide receptor	87.32%	85.00%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	86.69%	95.56%
CHEMBL4208	P20618	Proteasome component C5	86.31%	90.00%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	85.81%	85.14%
CHEMBL2563	Q9UQL6	Histone deacetylase 5	83.79%	89.67%
CHEMBL2535	P11166	Glucose transporter	82.09%	98.75%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	81.24%	90.71%
CHEMBL2413	P32246	C-C chemokine receptor type 1	80.53%	89.50%
CHEMBL2288	Q13526	Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1	80.25%	91.71%
CHEMBL5966	P55899	IgG receptor FcRn large subunit p51	80.16%	90.93%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	80.03%	96.95%

Plants that contains it

• Lophira lanceolata

Cross-Links

• PubChem: 16131338
• LOTUS: LTS0191833
• wikiData: Q104401120