(2,4-dihydroxyphenyl)-[(2R,3R,4R,5S)-5-(2,4-dihydroxyphenyl)-2-(4-hydroxyphenyl)-4-[(S)-(4-hydroxyphenyl)-[(2S,3R)-3,5,7-trihydroxy-2-(4-hydroxyphenyl)-3,4-dihydro-2H-chromen-6-yl]methyl]oxolan-3-yl]methanone

Details

• Internal ID: ae0fc6dc-d7ee-4aa6-930b-afbdd5e94e7f
• Taxonomy: Phenylpropanoids and polyketides > Flavonoids > Flavans > 6-prenylated flavans
• IUPAC Name: (2,4-dihydroxyphenyl)-[(2R,3R,4R,5S)-5-(2,4-dihydroxyphenyl)-2-(4-hydroxyphenyl)-4-[(S)-(4-hydroxyphenyl)-[(2S,3R)-3,5,7-trihydroxy-2-(4-hydroxyphenyl)-3,4-dihydro-2H-chromen-6-yl]methyl]oxolan-3-yl]methanone
• SMILES (Canonical): C1C(C(OC2=C1C(=C(C(=C2)O)C(C3C(C(OC3C4=C(C=C(C=C4)O)O)C5=CC=C(C=C5)O)C(=O)C6=C(C=C(C=C6)O)O)C7=CC=C(C=C7)O)O)C8=CC=C(C=C8)O)O
• SMILES (Isomeric): C1[C@H]([C@@H](OC2=C1C(=C(C(=C2)O)[C@@H]([C@@H]3[C@H]([C@@H](O[C@@H]3C4=C(C=C(C=C4)O)O)C5=CC=C(C=C5)O)C(=O)C6=C(C=C(C=C6)O)O)C7=CC=C(C=C7)O)O)C8=CC=C(C=C8)O)O
• InChI: InChI=1S/C45H38O13/c46-24-7-1-21(2-8-24)37(38-34(53)20-36-31(42(38)56)19-35(54)43(57-36)22-3-9-25(47)10-4-22)39-40(41(55)29-15-13-27(49)17-32(29)51)44(23-5-11-26(48)12-6-23)58-45(39)30-16-14-28(50)18-33(30)52/h1-18,20,35,37,39-40,43-54,56H,19H2/t35-,37+,39-,40+,43+,44+,45-/m1/s1
• InChI Key: KFLHWDGAXNVHCD-GKKZIXIISA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₄₅H₃₈O₁₃
• Molecular Weight: 786.80 g/mol
• Exact Mass: 786.23124126 g/mol
• Topological Polar Surface Area (TPSA): 238.00 Ų
• XlogP: 6.20

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	99.18%	91.11%
CHEMBL2581	P07339	Cathepsin D	97.99%	98.95%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	97.62%	96.09%
CHEMBL1806	P11388	DNA topoisomerase II alpha	92.94%	89.00%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	92.26%	99.15%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	91.85%	85.14%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	90.86%	90.71%
CHEMBL3137262	O60341	LSD1/CoREST complex	89.19%	97.09%
CHEMBL3401	O75469	Pregnane X receptor	88.87%	94.73%
CHEMBL2535	P11166	Glucose transporter	88.76%	98.75%
CHEMBL217	P14416	Dopamine D2 receptor	88.66%	95.62%
CHEMBL2553	Q15418	Ribosomal protein S6 kinase alpha 1	88.24%	85.11%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	87.82%	95.89%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	87.66%	94.45%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	86.22%	95.56%
CHEMBL3359	P21462	Formyl peptide receptor 1	85.89%	93.56%
CHEMBL2335	P42785	Lysosomal Pro-X carboxypeptidase	85.67%	100.00%
CHEMBL5852	Q96P65	Pyroglutamylated RFamide peptide receptor	85.48%	85.00%
CHEMBL3192	Q9BY41	Histone deacetylase 8	85.14%	93.99%
CHEMBL1293249	Q13887	Kruppel-like factor 5	85.07%	86.33%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	84.06%	99.23%
CHEMBL5697	Q9GZT9	Egl nine homolog 1	83.62%	93.40%
CHEMBL1907594	P30926	Neuronal acetylcholine receptor; alpha3/beta4	83.29%	97.23%
CHEMBL3227	P41594	Metabotropic glutamate receptor 5	81.91%	96.42%
CHEMBL2781	P19634	Sodium/hydrogen exchanger 1	81.55%	90.24%
CHEMBL236	P41143	Delta opioid receptor	81.23%	99.35%

Plants that contains it

• Ochna calodendron

Cross-Links

• PubChem: 162979008
• LOTUS: LTS0069139
• wikiData: Q105140450