Sanggenon-C

Details

• Internal ID: edcc05a8-7eb3-4066-9a52-bf66d0fea52b
• Taxonomy: Phenylpropanoids and polyketides > Diarylheptanoids > Linear diarylheptanoids
• IUPAC Name: 2-[6-(2,4-dihydroxybenzoyl)-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)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)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/C40H36O12/c1-18(2)10-11-39-38(49)35-32(52-40(39,50)27-9-6-22(43)16-31(27)51-39)17-30(46)34(37(35)48)26-13-19(3)12-25(23-7-4-20(41)14-28(23)44)33(26)36(47)24-8-5-21(42)15-29(24)45/h4-10,13-17,25-26,33,41-46,48,50H,11-12H2,1-3H3
• InChI Key: SUOXGDJCEWTZIZ-UHFFFAOYSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₄₀H₃₆O₁₂
• Molecular Weight: 708.70 g/mol
• Exact Mass: 708.22067658 g/mol
• Topological Polar Surface Area (TPSA): 214.00 Ų
• XlogP: 6.30

Synonyms

• SANGGENON-C
• 81422-93-7
• 2-[6-(2,4-dihydroxybenzoyl)-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
• SanggenonD
• HY-N0618
• AKOS030573629
• AC-34736
• MS-31191
• CS-0009614

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	99.78%	91.11%
CHEMBL2581	P07339	Cathepsin D	99.30%	98.95%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	96.31%	96.09%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	96.30%	85.14%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	95.95%	94.45%
CHEMBL1806	P11388	DNA topoisomerase II alpha	94.10%	89.00%
CHEMBL1293249	Q13887	Kruppel-like factor 5	93.03%	86.33%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	92.82%	95.56%
CHEMBL4208	P20618	Proteasome component C5	92.04%	90.00%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	90.41%	90.71%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	90.04%	99.23%
CHEMBL335	P18031	Protein-tyrosine phosphatase 1B	88.31%	95.17%
CHEMBL3137262	O60341	LSD1/CoREST complex	88.08%	97.09%
CHEMBL5966	P55899	IgG receptor FcRn large subunit p51	87.54%	90.93%
CHEMBL5608	Q16288	NT-3 growth factor receptor	87.42%	95.89%
CHEMBL2553	Q15418	Ribosomal protein S6 kinase alpha 1	86.61%	85.11%
CHEMBL3038469	P24941	CDK2/Cyclin A	86.56%	91.38%
CHEMBL1994	P08235	Mineralocorticoid receptor	86.07%	100.00%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	85.78%	95.89%
CHEMBL217	P14416	Dopamine D2 receptor	85.46%	95.62%
CHEMBL3401	O75469	Pregnane X receptor	85.07%	94.73%
CHEMBL5852	Q96P65	Pyroglutamylated RFamide peptide receptor	84.63%	85.00%
CHEMBL2007	P16234	Platelet-derived growth factor receptor alpha	81.59%	91.07%
CHEMBL1907602	P06493	Cyclin-dependent kinase 1/cyclin B1	80.97%	91.24%
CHEMBL5697	Q9GZT9	Egl nine homolog 1	80.67%	93.40%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	80.66%	94.00%
CHEMBL3864	Q06124	Protein-tyrosine phosphatase 2C	80.58%	94.42%
CHEMBL2335	P42785	Lysosomal Pro-X carboxypeptidase	80.15%	100.00%

Plants that contains it

• Morus cathayana

Cross-Links

• PubChem: 13824422
• LOTUS: LTS0173456
• wikiData: Q105261235