(1S,2S,7S,8S,20R,21S,27R,28S,34R,35S,47S,48S)-4,10,44,50-tetramethoxy-14,21,28,35-tetramethyl-15,19,22,26,29,33,36,40-octaoxapentadecacyclo[26.24.0.02,27.03,25.05,23.07,21.08,20.09,18.011,16.030,51.032,49.034,48.035,47.037,45.039,43]dopentaconta-3,5(23),9(18),10,13,16,24,30(51),31,37(45),38,41,43,49-tetradecaene-6,12,46,52-tetrone

Details

• Internal ID: 86247fef-640d-4e1c-84ef-476e56d88a24
• Taxonomy: Organoheterocyclic compounds > Benzopyrans > 1-benzopyrans > Chromones > Furanochromones
• IUPAC Name: (1S,2S,7S,8S,20R,21S,27R,28S,34R,35S,47S,48S)-4,10,44,50-tetramethoxy-14,21,28,35-tetramethyl-15,19,22,26,29,33,36,40-octaoxapentadecacyclo[26.24.0.02,27.03,25.05,23.07,21.08,20.09,18.011,16.030,51.032,49.034,48.035,47.037,45.039,43]dopentaconta-3,5(23),9(18),10,13,16,24,30(51),31,37(45),38,41,43,49-tetradecaene-6,12,46,52-tetrone
• SMILES (Canonical): CC1=CC(=O)C2=C(C3=C(C=C2O1)OC4C3C5C4(OC6=C(C5=O)C(=C7C8C9C(=O)C1=C(C=C2C(=C1OC)C1C3C(=O)C4=C(C=C5C(=C4OC)C=CO5)OC3(C1O2)C)OC9(C8OC7=C6)C)OC)C)OC
• SMILES (Isomeric): CC1=CC(=O)C2=C(C3=C(C=C2O1)O[C@@H]4[C@H]3[C@H]5[C@@]4(OC6=C(C5=O)C(=C7[C@@H]8[C@@H]9C(=O)C1=C(C=C2C(=C1OC)[C@@H]1[C@@H]3C(=O)C4=C(C=C5C(=C4OC)C=CO5)O[C@@]3([C@@H]1O2)C)O[C@@]9([C@@H]8OC7=C6)C)OC)C)OC
• InChI: InChI=1S/C52H40O16/c1-16-11-18(53)27-20(62-16)13-21-28(44(27)58-6)34-38-41(55)32-25(67-51(38,3)47(34)63-21)15-23-30(46(32)60-8)36-39-42(56)33-26(68-52(39,4)49(36)65-23)14-22-29(45(33)59-7)35-37-40(54)31-24(66-50(37,2)48(35)64-22)12-19-17(9-10-61-19)43(31)57-5/h9-15,34-39,47-49H,1-8H3/t34-,35-,36-,37-,38-,39-,47-,48-,49-,50+,51+,52+/m1/s1
• InChI Key: NMQJFLBRBQNUFE-XMWUQWJOSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₅₂H₄₀O₁₆
• Molecular Weight: 920.90 g/mol
• Exact Mass: 920.23163518 g/mol
• Topological Polar Surface Area (TPSA): 183.00 Ų
• XlogP: 5.40

Synonyms

There are no found synonyms.

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
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	98.38%	94.45%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	98.27%	91.11%
CHEMBL1951	P21397	Monoamine oxidase A	92.90%	91.49%
CHEMBL1806	P11388	DNA topoisomerase II alpha	92.87%	89.00%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	92.18%	94.00%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	92.09%	95.56%
CHEMBL4306	P22460	Voltage-gated potassium channel subunit Kv1.5	91.44%	94.03%
CHEMBL2535	P11166	Glucose transporter	90.10%	98.75%
CHEMBL3401	O75469	Pregnane X receptor	88.05%	94.73%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	86.95%	99.23%
CHEMBL1293249	Q13887	Kruppel-like factor 5	85.46%	86.33%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	85.25%	97.14%
CHEMBL4224	P49759	Dual specificty protein kinase CLK1	84.69%	85.30%
CHEMBL3864	Q06124	Protein-tyrosine phosphatase 2C	84.16%	94.42%
CHEMBL3192	Q9BY41	Histone deacetylase 8	83.12%	93.99%
CHEMBL2581	P07339	Cathepsin D	82.82%	98.95%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	82.33%	96.00%
CHEMBL3572	P11597	Cholesteryl ester transfer protein	81.70%	92.67%
CHEMBL1871	P10275	Androgen Receptor	81.08%	96.43%
CHEMBL5608	Q16288	NT-3 growth factor receptor	80.74%	95.89%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 163017994
• LOTUS: LTS0078408
• wikiData: Q105181914