(2S,8R,10R)-10-[(2S)-2-hydroxy-4-(4-hydroxyphenyl)butyl]-2,8-bis(4-hydroxyphenyl)-5-methoxy-3,8,9,10-tetrahydro-2H-pyrano[2,3-h]chromen-4-one

Details

• Internal ID: b7336783-5d13-43fa-9053-12eb6793c13b
• Taxonomy: Phenylpropanoids and polyketides > Flavonoids > Pyranoflavonoids
• IUPAC Name: (2S,8R,10R)-10-[(2S)-2-hydroxy-4-(4-hydroxyphenyl)butyl]-2,8-bis(4-hydroxyphenyl)-5-methoxy-3,8,9,10-tetrahydro-2H-pyrano[2,3-h]chromen-4-one
• SMILES (Canonical): COC1=C2C(=O)CC(OC2=C3C(CC(OC3=C1)C4=CC=C(C=C4)O)CC(CCC5=CC=C(C=C5)O)O)C6=CC=C(C=C6)O
• SMILES (Isomeric): COC1=C2C(=O)C[C@H](OC2=C3[C@@H](C[C@@H](OC3=C1)C4=CC=C(C=C4)O)C[C@H](CCC5=CC=C(C=C5)O)O)C6=CC=C(C=C6)O
• InChI: InChI=1S/C35H34O8/c1-41-31-19-32-33(35-34(31)28(40)18-30(43-35)22-7-14-26(38)15-8-22)23(17-29(42-32)21-5-12-25(37)13-6-21)16-27(39)11-4-20-2-9-24(36)10-3-20/h2-3,5-10,12-15,19,23,27,29-30,36-39H,4,11,16-18H2,1H3/t23-,27+,29-,30+/m1/s1
• InChI Key: GCOWWPYRPQXGML-QIQYBUEOSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₃₅H₃₄O₈
• Molecular Weight: 582.60 g/mol
• Exact Mass: 582.22536804 g/mol
• Topological Polar Surface Area (TPSA): 126.00 Ų
• XlogP: 5.50

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
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	99.10%	96.09%
CHEMBL2581	P07339	Cathepsin D	97.99%	98.95%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	97.58%	91.11%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	96.72%	85.14%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	96.35%	94.45%
CHEMBL3137262	O60341	LSD1/CoREST complex	95.49%	97.09%
CHEMBL3060	Q9Y345	Glycine transporter 2	95.13%	99.17%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	94.85%	95.89%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	93.54%	95.56%
CHEMBL1293249	Q13887	Kruppel-like factor 5	92.97%	86.33%
CHEMBL2535	P11166	Glucose transporter	91.80%	98.75%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	89.74%	90.71%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	89.66%	94.00%
CHEMBL5608	Q16288	NT-3 growth factor receptor	87.93%	95.89%
CHEMBL4016	P42262	Glutamate receptor ionotropic, AMPA 2	87.80%	86.92%
CHEMBL1806	P11388	DNA topoisomerase II alpha	86.31%	89.00%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	85.86%	97.14%
CHEMBL4630	O14757	Serine/threonine-protein kinase Chk1	84.32%	97.03%
CHEMBL253	P34972	Cannabinoid CB2 receptor	83.40%	97.25%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	82.99%	96.95%
CHEMBL2553	Q15418	Ribosomal protein S6 kinase alpha 1	81.83%	85.11%
CHEMBL5939	Q9NZ08	Endoplasmic reticulum aminopeptidase 1	80.99%	100.00%
CHEMBL340	P08684	Cytochrome P450 3A4	80.62%	91.19%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	80.38%	92.62%
CHEMBL2274	Q9H228	Sphingosine 1-phosphate receptor Edg-8	80.37%	100.00%
CHEMBL2413	P32246	C-C chemokine receptor type 1	80.16%	89.50%

Plants that contains it

• Alpinia roxburghii

Cross-Links

• PubChem: 10722002
• LOTUS: LTS0077554
• wikiData: Q105006384