5,7-dihydroxy-2-(4-hydroxyphenyl)-8-[(1S,2R,3S,4S,5S)-2,3,4-trihydroxy-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycyclohexyl]chromen-4-one

Details

• Internal ID: 2c015f1d-3b94-4b0c-b9fd-a5afb55bcfa7
• Taxonomy: Phenylpropanoids and polyketides > Flavonoids > Flavones
• IUPAC Name: 5,7-dihydroxy-2-(4-hydroxyphenyl)-8-[(1S,2R,3S,4S,5S)-2,3,4-trihydroxy-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycyclohexyl]chromen-4-one
• SMILES (Canonical): C1C(C(C(C(C1OC2C(C(C(C(O2)CO)O)O)O)O)O)O)C3=C(C=C(C4=C3OC(=CC4=O)C5=CC=C(C=C5)O)O)O
• SMILES (Isomeric): C1[C@H]([C@H]([C@@H]([C@@H]([C@H]1O[C@@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)O)O)O)C3=C(C=C(C4=C3OC(=CC4=O)C5=CC=C(C=C5)O)O)O
• InChI: InChI=1S/C27H30O14/c28-8-17-22(35)24(37)25(38)27(41-17)40-16-5-11(20(33)23(36)21(16)34)18-12(30)6-13(31)19-14(32)7-15(39-26(18)19)9-1-3-10(29)4-2-9/h1-4,6-7,11,16-17,20-25,27-31,33-38H,5,8H2/t11-,16-,17+,20+,21+,22+,23-,24-,25+,27-/m0/s1
• InChI Key: RHTCOWHZTLXMFR-YIYRMNMZSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₇H₃₀O₁₄
• Molecular Weight: 578.50 g/mol
• Exact Mass: 578.16355563 g/mol
• Topological Polar Surface Area (TPSA): 247.00 Ų
• XlogP: -1.20

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	99.47%	91.11%
CHEMBL3137262	O60341	LSD1/CoREST complex	95.78%	97.09%
CHEMBL1951	P21397	Monoamine oxidase A	95.49%	91.49%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	95.15%	94.00%
CHEMBL2581	P07339	Cathepsin D	94.46%	98.95%
CHEMBL1806	P11388	DNA topoisomerase II alpha	94.23%	89.00%
CHEMBL4016	P42262	Glutamate receptor ionotropic, AMPA 2	91.47%	86.92%
CHEMBL242	Q92731	Estrogen receptor beta	90.79%	98.35%
CHEMBL3880	P07900	Heat shock protein HSP 90-alpha	90.28%	96.21%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	88.80%	94.45%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	86.65%	90.71%
CHEMBL3060	Q9Y345	Glycine transporter 2	86.02%	99.17%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	86.02%	95.56%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	85.60%	99.15%
CHEMBL3476	O15111	Inhibitor of nuclear factor kappa B kinase alpha subunit	85.39%	95.83%
CHEMBL5608	Q16288	NT-3 growth factor receptor	85.00%	95.89%
CHEMBL2288	Q13526	Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1	84.81%	91.71%
CHEMBL220	P22303	Acetylcholinesterase	84.12%	94.45%
CHEMBL3194	P02766	Transthyretin	83.77%	90.71%
CHEMBL1293249	Q13887	Kruppel-like factor 5	83.64%	86.33%
CHEMBL3038469	P24941	CDK2/Cyclin A	82.23%	91.38%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	81.36%	95.89%
CHEMBL308	P06493	Cyclin-dependent kinase 1	81.30%	91.73%
CHEMBL5284	Q96RR4	CaM-kinase kinase beta	81.26%	89.23%
CHEMBL1907602	P06493	Cyclin-dependent kinase 1/cyclin B1	81.17%	91.24%

Plants that contains it

• Leucanthemum vulgare

Cross-Links

• PubChem: 162965225
• LOTUS: LTS0058585
• wikiData: Q105236603