Mucusisoflavone A

Details

• Internal ID: d4f8f7f2-ca98-45ca-a749-5e257f6c99f5
• Taxonomy: Phenylpropanoids and polyketides > Isoflavonoids > Isoflav-2-enes > Isoflavones
• IUPAC Name: 3-[3-[(E)-2-[(1S,2S)-2-[5-(5,7-dihydroxy-4-oxochromen-3-yl)-2-hydroxyphenyl]-1,4-dimethylcyclohex-3-en-1-yl]ethenyl]-4-hydroxyphenyl]-5,7-dihydroxychromen-4-one
• SMILES (Canonical): CC1=CC(C(CC1)(C)C=CC2=C(C=CC(=C2)C3=COC4=CC(=CC(=C4C3=O)O)O)O)C5=C(C=CC(=C5)C6=COC7=CC(=CC(=C7C6=O)O)O)O
• SMILES (Isomeric): CC1=C[C@@H]([C@](CC1)(C)/C=C/C2=C(C=CC(=C2)C3=COC4=CC(=CC(=C4C3=O)O)O)O)C5=C(C=CC(=C5)C6=COC7=CC(=CC(=C7C6=O)O)O)O
• InChI: InChI=1S/C40H32O10/c1-20-7-9-40(2,10-8-23-12-21(3-5-30(23)43)27-18-49-34-16-24(41)14-32(45)36(34)38(27)47)29(11-20)26-13-22(4-6-31(26)44)28-19-50-35-17-25(42)15-33(46)37(35)39(28)48/h3-6,8,10-19,29,41-46H,7,9H2,1-2H3/b10-8+/t29-,40+/m1/s1
• InChI Key: UXLMHNXEKOQLBQ-DCAFODOZSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₄₀H₃₂O₁₀
• Molecular Weight: 672.70 g/mol
• Exact Mass: 672.19954721 g/mol
• Topological Polar Surface Area (TPSA): 174.00 Ų
• XlogP: 7.70

Synonyms

• CHEBI:69741
• RefChem:159984
• 3-(3-((E)-2-((1S,2S)-2-(5-(5,7-dihydroxy-4-oxochromen-3-yl)-2-hydroxyphenyl)-1,4-dimethylcyclohex-3-en-1-yl)ethenyl)-4-hydroxyphenyl)-5,7-dihydroxychromen-4-one
• CHEMBL1812483
• Q27138086
• rel-3-(3-{(E)-2-[(1S,2S)-5'-(5,7-dihydroxy-4-oxo-4H-1-benzopyran-3-yl)-2'-hydroxy-2,5-dimethyl[1,2,3,4-tetrahydro[1,1'-biphenyl]]-2-yl]ethenyl}-4-hydroxyphenyl)-5,7-dihydroxy-4H-1-benzopyran-4-one

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	99.47%	91.11%
CHEMBL2581	P07339	Cathepsin D	98.23%	98.95%
CHEMBL1937	Q92769	Histone deacetylase 2	98.01%	94.75%
CHEMBL1806	P11388	DNA topoisomerase II alpha	96.28%	89.00%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	95.81%	95.56%
CHEMBL1929	P47989	Xanthine dehydrogenase	93.91%	96.12%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	92.52%	99.15%
CHEMBL242	Q92731	Estrogen receptor beta	91.14%	98.35%
CHEMBL1293249	Q13887	Kruppel-like factor 5	90.95%	86.33%
CHEMBL3038469	P24941	CDK2/Cyclin A	90.32%	91.38%
CHEMBL2288	Q13526	Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1	90.10%	91.71%
CHEMBL1163101	O75460	Serine/threonine-protein kinase/endoribonuclease IRE1	87.98%	98.11%
CHEMBL1951	P21397	Monoamine oxidase A	87.12%	91.49%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	87.07%	99.23%
CHEMBL1994	P08235	Mineralocorticoid receptor	86.99%	100.00%
CHEMBL2553	Q15418	Ribosomal protein S6 kinase alpha 1	86.66%	85.11%
CHEMBL5697	Q9GZT9	Egl nine homolog 1	86.42%	93.40%
CHEMBL3194	P02766	Transthyretin	84.31%	90.71%
CHEMBL5339	Q5NUL3	G-protein coupled receptor 120	84.25%	95.78%
CHEMBL4940	P07195	L-lactate dehydrogenase B chain	83.64%	95.53%
CHEMBL5608	Q16288	NT-3 growth factor receptor	82.53%	95.89%
CHEMBL4208	P20618	Proteasome component C5	82.41%	90.00%
CHEMBL2345	P51812	Ribosomal protein S6 kinase alpha 3	81.93%	95.64%
CHEMBL3922	P50579	Methionine aminopeptidase 2	81.36%	97.28%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	80.29%	94.45%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	80.28%	94.00%

Plants that contains it

• Ficus mucuso

Cross-Links

• PubChem: 53344646
• NPASS: NPC90497
• ChEMBL: CHEMBL1812483
• LOTUS: LTS0121962
• wikiData: Q27138086