Albafuran C

Details

• Internal ID: b0e3f7c0-4cdf-4683-97f3-56f39c579519
• Taxonomy: Phenylpropanoids and polyketides > 2-arylbenzofuran flavonoids
• IUPAC Name: (2,4-dihydroxyphenyl)-[(1R,2R,6S)-6-(2,4-dihydroxyphenyl)-2-[2-(3,5-dihydroxyphenyl)-6-hydroxy-1-benzofuran-5-yl]-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)O)C4=C(C=C5C(=C4)C=C(O5)C6=CC(=CC(=C6)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)O)C4=C(C=C5C(=C4)C=C(O5)C6=CC(=CC(=C6)O)O)O
• InChI: InChI=1S/C34H28O9/c1-16-6-26(23-4-2-19(35)13-28(23)39)33(34(42)24-5-3-20(36)14-29(24)40)27(7-16)25-10-18-11-31(43-32(18)15-30(25)41)17-8-21(37)12-22(38)9-17/h2-5,7-15,26-27,33,35-41H,6H2,1H3/t26-,27+,33-/m1/s1
• InChI Key: SEUPIEHHWMMMQG-OEYLZLLESA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₃₄H₂₈O₉
• Molecular Weight: 580.60 g/mol
• Exact Mass: 580.17333247 g/mol
• Topological Polar Surface Area (TPSA): 172.00 Ų
• XlogP: 6.00

Synonyms

• 84323-16-0
• CHEBI:187600
• DTXSID701100040
• (2,4-dihydroxyphenyl)-[(1R,2R,6S)-6-(2,4-dihydroxyphenyl)-2-[2-(3,5-dihydroxyphenyl)-6-hydroxy-1-benzouran-5-yl]-4-methylcyclohex-3-en-1-yl]methanone
• rel-(-)-(2,4-Dihydroxyphenyl)[(1R,2R,6S)-6-(2,4-dihydroxyphenyl)-2-[2-(3,5-dihydroxyphenyl)-6-hydroxy-5-benzofuranyl]-4-methyl-3-cyclohexen-1-yl]methanone

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
CHEMBL2581	P07339	Cathepsin D	97.44%	98.95%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	96.58%	91.11%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	92.80%	90.71%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	91.73%	99.23%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	91.07%	96.09%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	90.58%	95.56%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	89.69%	85.14%
CHEMBL1806	P11388	DNA topoisomerase II alpha	89.13%	89.00%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	87.13%	94.00%
CHEMBL1293249	Q13887	Kruppel-like factor 5	85.68%	86.33%
CHEMBL3359	P21462	Formyl peptide receptor 1	84.98%	93.56%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	84.88%	96.95%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	84.07%	99.15%
CHEMBL5409	Q8TDU6	G-protein coupled bile acid receptor 1	83.88%	93.65%
CHEMBL3137262	O60341	LSD1/CoREST complex	83.35%	97.09%
CHEMBL217	P14416	Dopamine D2 receptor	82.10%	95.62%
CHEMBL4208	P20618	Proteasome component C5	81.63%	90.00%
CHEMBL3401	O75469	Pregnane X receptor	81.44%	94.73%
CHEMBL2553	Q15418	Ribosomal protein S6 kinase alpha 1	80.57%	85.11%

Plants that contains it

• Morus macroura
• Morus nigra

Cross-Links

• PubChem: 11273224
• LOTUS: LTS0080426
• wikiData: Q105251531