(1R,9S,13R,21R)-1-[2,4-dihydroxy-3-(3-hydroxy-3-methylbutyl)phenyl]-17-[(E)-2-(2,4-dihydroxyphenyl)ethenyl]-11-methyl-2,20-dioxapentacyclo[11.7.1.03,8.09,21.014,19]henicosa-3(8),4,6,11,14,16,18-heptaene-5,15-diol

Details

• Internal ID: f14631a4-b50b-4651-80e9-88711d98c048
• Taxonomy: Phenylpropanoids and polyketides > Flavonoids > Flavans > 3-prenylated flavans
• IUPAC Name: (1R,9S,13R,21R)-1-[2,4-dihydroxy-3-(3-hydroxy-3-methylbutyl)phenyl]-17-[(E)-2-(2,4-dihydroxyphenyl)ethenyl]-11-methyl-2,20-dioxapentacyclo[11.7.1.03,8.09,21.014,19]henicosa-3(8),4,6,11,14,16,18-heptaene-5,15-diol
• SMILES (Canonical): CC1=CC2C3C(C1)C4=C(C=C(C=C4)O)OC3(OC5=CC(=CC(=C25)O)C=CC6=C(C=C(C=C6)O)O)C7=C(C(=C(C=C7)O)CCC(C)(C)O)O
• SMILES (Isomeric): CC1=C[C@@H]2[C@H]3[C@H](C1)C4=C(C=C(C=C4)O)O[C@]3(OC5=CC(=CC(=C25)O)/C=C/C6=C(C=C(C=C6)O)O)C7=C(C(=C(C=C7)O)CCC(C)(C)O)O
• InChI: InChI=1S/C39H38O9/c1-20-14-27-25-9-8-24(41)19-33(25)47-39(29-10-11-30(42)26(37(29)45)12-13-38(2,3)46)36(27)28(15-20)35-32(44)16-21(17-34(35)48-39)4-5-22-6-7-23(40)18-31(22)43/h4-11,15-19,27-28,36,40-46H,12-14H2,1-3H3/b5-4+/t27-,28+,36-,39+/m1/s1
• InChI Key: QAJFPEYQEDURAN-LQUIUOFXSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₃₉H₃₈O₉
• Molecular Weight: 650.70 g/mol
• Exact Mass: 650.25158279 g/mol
• Topological Polar Surface Area (TPSA): 160.00 Ų
• XlogP: 6.40

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	99.83%	91.11%
CHEMBL2581	P07339	Cathepsin D	96.85%	98.95%
CHEMBL1806	P11388	DNA topoisomerase II alpha	95.34%	89.00%
CHEMBL1293249	Q13887	Kruppel-like factor 5	95.09%	86.33%
CHEMBL3137262	O60341	LSD1/CoREST complex	94.23%	97.09%
CHEMBL230	P35354	Cyclooxygenase-2	93.82%	89.63%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	93.76%	95.56%
CHEMBL2179	P04062	Beta-glucocerebrosidase	93.41%	85.31%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	92.56%	96.09%
CHEMBL236	P41143	Delta opioid receptor	92.53%	99.35%
CHEMBL3401	O75469	Pregnane X receptor	91.21%	94.73%
CHEMBL225	P28335	Serotonin 2c (5-HT2c) receptor	90.33%	89.62%
CHEMBL335	P18031	Protein-tyrosine phosphatase 1B	89.97%	95.17%
CHEMBL5608	Q16288	NT-3 growth factor receptor	89.51%	95.89%
CHEMBL233	P35372	Mu opioid receptor	89.47%	97.93%
CHEMBL3194	P02766	Transthyretin	86.18%	90.71%
CHEMBL4681	P42330	Aldo-keto-reductase family 1 member C3	84.74%	89.05%
CHEMBL3359	P21462	Formyl peptide receptor 1	84.73%	93.56%
CHEMBL1994	P08235	Mineralocorticoid receptor	84.30%	100.00%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	83.36%	99.15%
CHEMBL3192	Q9BY41	Histone deacetylase 8	83.30%	93.99%
CHEMBL4208	P20618	Proteasome component C5	83.16%	90.00%
CHEMBL4581	P52732	Kinesin-like protein 1	83.05%	93.18%
CHEMBL253	P34972	Cannabinoid CB2 receptor	82.59%	97.25%
CHEMBL2095226	P05556	Integrin alpha-5/beta-1	82.36%	96.39%
CHEMBL5697	Q9GZT9	Egl nine homolog 1	82.29%	93.40%
CHEMBL215	P09917	Arachidonate 5-lipoxygenase	81.97%	92.68%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	81.91%	94.45%
CHEMBL2781	P19634	Sodium/hydrogen exchanger 1	81.59%	90.24%
CHEMBL6136	O60341	Lysine-specific histone demethylase 1	81.52%	95.58%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	81.39%	90.71%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	81.33%	99.23%
CHEMBL241	Q14432	Phosphodiesterase 3A	81.24%	92.94%
CHEMBL4829	O00763	Acetyl-CoA carboxylase 2	81.05%	98.00%
CHEMBL4835	P00338	L-lactate dehydrogenase A chain	80.79%	95.34%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	80.44%	85.14%

Plants that contains it

• Sorocea guilleminiana

Cross-Links

• PubChem: 162892775
• LOTUS: LTS0205556
• wikiData: Q105217459