[2,4-dihydroxy-3-(3-methylbut-2-enyl)phenyl]-[(1R,2S,6R)-6-(2,4-dihydroxyphenyl)-2-[4-[(E)-2-(2,4-dihydroxyphenyl)ethenyl]-2,6-dihydroxyphenyl]-4-methylcyclohex-3-en-1-yl]methanone

Details

• Internal ID: 8f89afab-9706-4a0b-9a65-5950f0021525
• Taxonomy: Phenylpropanoids and polyketides > Diarylheptanoids > Linear diarylheptanoids
• IUPAC Name: [2,4-dihydroxy-3-(3-methylbut-2-enyl)phenyl]-[(1R,2S,6R)-6-(2,4-dihydroxyphenyl)-2-[4-[(E)-2-(2,4-dihydroxyphenyl)ethenyl]-2,6-dihydroxyphenyl]-4-methylcyclohex-3-en-1-yl]methanone
• SMILES (Canonical): CC1=CC(C(C(C1)C2=C(C=C(C=C2)O)O)C(=O)C3=C(C(=C(C=C3)O)CC=C(C)C)O)C4=C(C=C(C=C4O)C=CC5=C(C=C(C=C5)O)O)O
• SMILES (Isomeric): CC1=C[C@@H]([C@@H]([C@@H](C1)C2=C(C=C(C=C2)O)O)C(=O)C3=C(C(=C(C=C3)O)CC=C(C)C)O)C4=C(C=C(C=C4O)/C=C/C5=C(C=C(C=C5)O)O)O
• InChI: InChI=1S/C39H38O9/c1-20(2)4-10-27-31(42)13-12-28(38(27)47)39(48)36-29(26-11-9-25(41)19-33(26)44)14-21(3)15-30(36)37-34(45)16-22(17-35(37)46)5-6-23-7-8-24(40)18-32(23)43/h4-9,11-13,15-19,29-30,36,40-47H,10,14H2,1-3H3/b6-5+/t29-,30-,36+/m0/s1
• InChI Key: HGFWVFTZYRJFRI-DRPISQTGSA-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): 179.00 Ų
• XlogP: 7.80

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	99.46%	91.11%
CHEMBL2581	P07339	Cathepsin D	98.59%	98.95%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	96.57%	85.14%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	95.96%	95.56%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	95.76%	96.09%
CHEMBL335	P18031	Protein-tyrosine phosphatase 1B	92.83%	95.17%
CHEMBL1806	P11388	DNA topoisomerase II alpha	91.16%	89.00%
CHEMBL3401	O75469	Pregnane X receptor	90.55%	94.73%
CHEMBL1293249	Q13887	Kruppel-like factor 5	89.99%	86.33%
CHEMBL3038469	P24941	CDK2/Cyclin A	89.62%	91.38%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	87.53%	90.71%
CHEMBL3714130	P46095	G-protein coupled receptor 6	87.43%	97.36%
CHEMBL6136	O60341	Lysine-specific histone demethylase 1	86.37%	95.58%
CHEMBL3194	P02766	Transthyretin	85.91%	90.71%
CHEMBL3359	P21462	Formyl peptide receptor 1	85.89%	93.56%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	83.72%	95.89%
CHEMBL1994	P08235	Mineralocorticoid receptor	83.72%	100.00%
CHEMBL4657	Q6V1X1	Dipeptidyl peptidase VIII	83.56%	97.21%
CHEMBL225	P28335	Serotonin 2c (5-HT2c) receptor	83.31%	89.62%
CHEMBL3137262	O60341	LSD1/CoREST complex	82.76%	97.09%
CHEMBL2288	Q13526	Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1	82.38%	91.71%
CHEMBL5608	Q16288	NT-3 growth factor receptor	82.21%	95.89%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	82.12%	99.15%
CHEMBL4208	P20618	Proteasome component C5	81.93%	90.00%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	81.33%	96.00%
CHEMBL284	P27487	Dipeptidyl peptidase IV	80.03%	95.69%

Plants that contains it

• Sorocea bonplandii

Cross-Links

• PubChem: 163186425
• LOTUS: LTS0083924
• wikiData: Q105027720