2-[6-[2,4-Dihydroxy-3-(3-methylbut-2-enyl)benzoyl]-5-(2,4-dihydroxyphenyl)-3-methylcyclohex-2-en-1-yl]-1,3,5a,8-tetrahydroxy-10a-(3-methylbut-2-enyl)-[1]benzofuro[3,2-b]chromen-11-one

Details

• Internal ID: 80ced5dd-3a83-4587-aae4-86a091adbb7e
• Taxonomy: Phenylpropanoids and polyketides > Diarylheptanoids > Linear diarylheptanoids
• IUPAC Name: 2-[6-[2,4-dihydroxy-3-(3-methylbut-2-enyl)benzoyl]-5-(2,4-dihydroxyphenyl)-3-methylcyclohex-2-en-1-yl]-1,3,5a,8-tetrahydroxy-10a-(3-methylbut-2-enyl)-[1]benzofuro[3,2-b]chromen-11-one
• 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(C5=C(C=C4O)OC6(C7=C(C=C(C=C7)O)OC6(C5=O)CC=C(C)C)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)CC=C(C)C)O)C4=C(C5=C(C=C4O)OC6(C7=C(C=C(C=C7)O)OC6(C5=O)CC=C(C)C)O)O
• InChI: InChI=1S/C45H44O12/c1-21(2)6-9-27-32(48)13-11-28(40(27)51)41(52)37-29(26-10-7-24(46)18-33(26)49)16-23(5)17-30(37)38-34(50)20-36-39(42(38)53)43(54)44(15-14-22(3)4)45(55,57-36)31-12-8-25(47)19-35(31)56-44/h6-8,10-14,17-20,29-30,37,46-51,53,55H,9,15-16H2,1-5H3
• InChI Key: CUJJTBMGUHNKPO-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₄₅H₄₄O₁₂
• Molecular Weight: 776.80 g/mol
• Exact Mass: 776.28327683 g/mol
• Topological Polar Surface Area (TPSA): 214.00 Ų
• XlogP: 8.30

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	99.85%	91.11%
CHEMBL2581	P07339	Cathepsin D	99.23%	98.95%
CHEMBL335	P18031	Protein-tyrosine phosphatase 1B	98.46%	95.17%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	95.98%	94.45%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	95.66%	85.14%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	95.64%	96.09%
CHEMBL1806	P11388	DNA topoisomerase II alpha	94.06%	89.00%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	93.82%	95.56%
CHEMBL1293249	Q13887	Kruppel-like factor 5	93.37%	86.33%
CHEMBL4208	P20618	Proteasome component C5	93.20%	90.00%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	90.70%	99.23%
CHEMBL3137262	O60341	LSD1/CoREST complex	89.99%	97.09%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	89.73%	90.71%
CHEMBL3038469	P24941	CDK2/Cyclin A	89.61%	91.38%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	89.04%	99.15%
CHEMBL3401	O75469	Pregnane X receptor	88.67%	94.73%
CHEMBL5852	Q96P65	Pyroglutamylated RFamide peptide receptor	87.93%	85.00%
CHEMBL5608	Q16288	NT-3 growth factor receptor	87.04%	95.89%
CHEMBL1994	P08235	Mineralocorticoid receptor	86.41%	100.00%
CHEMBL217	P14416	Dopamine D2 receptor	85.84%	95.62%
CHEMBL5966	P55899	IgG receptor FcRn large subunit p51	85.20%	90.93%
CHEMBL2553	Q15418	Ribosomal protein S6 kinase alpha 1	85.12%	85.11%
CHEMBL240	Q12809	HERG	84.30%	89.76%
CHEMBL5697	Q9GZT9	Egl nine homolog 1	83.83%	93.40%
CHEMBL2069156	Q14145	Kelch-like ECH-associated protein 1	82.21%	82.38%
CHEMBL5469	Q14289	Protein tyrosine kinase 2 beta	82.15%	91.03%
CHEMBL2007	P16234	Platelet-derived growth factor receptor alpha	80.98%	91.07%
CHEMBL236	P41143	Delta opioid receptor	80.58%	99.35%
CHEMBL2535	P11166	Glucose transporter	80.05%	98.75%

Plants that contains it

• Morus alba

Cross-Links

• PubChem: 73810585
• LOTUS: LTS0076953
• wikiData: Q104970311