(2S,3S,7S)-3-(3,5-dihydroxyphenyl)-4-hydroxy-7-(4-hydroxy-2-methoxyphenyl)-2-(4-hydroxyphenyl)-9-[(2R)-5-methyl-2-prop-1-en-2-ylhex-4-enyl]-2,3,6,7-tetrahydrofuro[3,2-g]chromen-5-one

Details

• Internal ID: 3a992685-3dff-41c3-b8fc-b531164b1c36
• Taxonomy: Phenylpropanoids and polyketides > 2-arylbenzofuran flavonoids
• IUPAC Name: (2S,3S,7S)-3-(3,5-dihydroxyphenyl)-4-hydroxy-7-(4-hydroxy-2-methoxyphenyl)-2-(4-hydroxyphenyl)-9-[(2R)-5-methyl-2-prop-1-en-2-ylhex-4-enyl]-2,3,6,7-tetrahydrofuro[3,2-g]chromen-5-one
• SMILES (Canonical): CC(=CCC(CC1=C2C(=C(C3=C1OC(CC3=O)C4=C(C=C(C=C4)O)OC)O)C(C(O2)C5=CC=C(C=C5)O)C6=CC(=CC(=C6)O)O)C(=C)C)C
• SMILES (Isomeric): CC(=CC[C@H](CC1=C2C(=C(C3=C1O[C@@H](CC3=O)C4=C(C=C(C=C4)O)OC)O)[C@@H]([C@H](O2)C5=CC=C(C=C5)O)C6=CC(=CC(=C6)O)O)C(=C)C)C
• InChI: InChI=1S/C40H40O9/c1-20(2)6-7-23(21(3)4)16-30-39-35(31(45)19-33(48-39)29-13-12-26(42)18-32(29)47-5)37(46)36-34(24-14-27(43)17-28(44)15-24)38(49-40(30)36)22-8-10-25(41)11-9-22/h6,8-15,17-18,23,33-34,38,41-44,46H,3,7,16,19H2,1-2,4-5H3/t23-,33+,34+,38-/m1/s1
• InChI Key: QXJNTDXKZVNKDH-VDBVKIEVSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₄₀H₄₀O₉
• Molecular Weight: 664.70 g/mol
• Exact Mass: 664.26723285 g/mol
• Topological Polar Surface Area (TPSA): 146.00 Ų
• XlogP: 8.40

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
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	99.38%	91.11%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	97.88%	94.45%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	96.21%	96.09%
CHEMBL2581	P07339	Cathepsin D	95.32%	98.95%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	94.50%	95.56%
CHEMBL5608	Q16288	NT-3 growth factor receptor	93.44%	95.89%
CHEMBL240	Q12809	HERG	93.39%	89.76%
CHEMBL3137262	O60341	LSD1/CoREST complex	92.72%	97.09%
CHEMBL1806	P11388	DNA topoisomerase II alpha	91.30%	89.00%
CHEMBL1293249	Q13887	Kruppel-like factor 5	91.12%	86.33%
CHEMBL3060	Q9Y345	Glycine transporter 2	90.87%	99.17%
CHEMBL4040	P28482	MAP kinase ERK2	90.82%	83.82%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	90.19%	85.14%
CHEMBL2535	P11166	Glucose transporter	88.92%	98.75%
CHEMBL3401	O75469	Pregnane X receptor	87.80%	94.73%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	86.84%	99.23%
CHEMBL1951	P21397	Monoamine oxidase A	85.12%	91.49%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	83.27%	92.62%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	82.49%	95.89%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	81.10%	94.00%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	81.09%	97.14%
CHEMBL225	P28335	Serotonin 2c (5-HT2c) receptor	80.55%	89.62%

Plants that contains it

• Sophora alopecuroides

Cross-Links

• PubChem: 162964579
• LOTUS: LTS0069592
• wikiData: Q105366627