[2,4-Dihydroxy-3-(3-hydroxy-3-methylbutyl)phenyl]-[6-(2,4-dihydroxyphenyl)-2-[4-[2-(2,4-dihydroxyphenyl)ethenyl]-2,6-dihydroxyphenyl]-4-methylcyclohex-3-en-1-yl]methanone

Details

• Internal ID: f386ebbe-f2c8-4d01-a7b0-8de5c77ff45f
• Taxonomy: Phenylpropanoids and polyketides > Diarylheptanoids > Linear diarylheptanoids
• IUPAC Name: [2,4-dihydroxy-3-(3-hydroxy-3-methylbutyl)phenyl]-[6-(2,4-dihydroxyphenyl)-2-[4-[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)CCC(C)(C)O)O)C4=C(C=C(C=C4O)C=CC5=C(C=C(C=C5)O)O)O
• SMILES (Isomeric): CC1=CC(C(C(C1)C2=C(C=C(C=C2)O)O)C(=O)C3=C(C(=C(C=C3)O)CCC(C)(C)O)O)C4=C(C=C(C=C4O)C=CC5=C(C=C(C=C5)O)O)O
• InChI: InChI=1S/C39H40O10/c1-20-14-28(25-9-8-24(41)19-32(25)44)35(38(48)27-10-11-30(42)26(37(27)47)12-13-39(2,3)49)29(15-20)36-33(45)16-21(17-34(36)46)4-5-22-6-7-23(40)18-31(22)43/h4-11,15-19,28-29,35,40-47,49H,12-14H2,1-3H3
• InChI Key: MKVXRXTVDGOLCF-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₃₉H₄₀O₁₀
• Molecular Weight: 668.70 g/mol
• Exact Mass: 668.26214747 g/mol
• Topological Polar Surface Area (TPSA): 199.00 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	99.38%	91.11%
CHEMBL2581	P07339	Cathepsin D	98.74%	98.95%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	97.10%	95.56%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	95.84%	96.09%
CHEMBL253	P34972	Cannabinoid CB2 receptor	95.16%	97.25%
CHEMBL1293249	Q13887	Kruppel-like factor 5	94.07%	86.33%
CHEMBL1806	P11388	DNA topoisomerase II alpha	93.28%	89.00%
CHEMBL3714130	P46095	G-protein coupled receptor 6	91.85%	97.36%
CHEMBL6136	O60341	Lysine-specific histone demethylase 1	91.33%	95.58%
CHEMBL2179	P04062	Beta-glucocerebrosidase	90.86%	85.31%
CHEMBL3137262	O60341	LSD1/CoREST complex	90.12%	97.09%
CHEMBL3401	O75469	Pregnane X receptor	89.98%	94.73%
CHEMBL3359	P21462	Formyl peptide receptor 1	89.22%	93.56%
CHEMBL335	P18031	Protein-tyrosine phosphatase 1B	88.53%	95.17%
CHEMBL3194	P02766	Transthyretin	87.37%	90.71%
CHEMBL225	P28335	Serotonin 2c (5-HT2c) receptor	86.77%	89.62%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	86.51%	85.14%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	86.31%	90.71%
CHEMBL2781	P19634	Sodium/hydrogen exchanger 1	84.87%	90.24%
CHEMBL236	P41143	Delta opioid receptor	82.74%	99.35%
CHEMBL5608	Q16288	NT-3 growth factor receptor	81.48%	95.89%
CHEMBL5966	P55899	IgG receptor FcRn large subunit p51	80.85%	90.93%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	80.53%	99.15%
CHEMBL2535	P11166	Glucose transporter	80.47%	98.75%
CHEMBL5469	Q14289	Protein tyrosine kinase 2 beta	80.25%	91.03%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	80.07%	95.89%

Plants that contains it

• Sorocea guilleminiana

Cross-Links

• PubChem: 85324514
• LOTUS: LTS0122954
• wikiData: Q105166268