Mesuagenin D

Details

• Internal ID: 9420b18c-3bec-4d83-ac17-af7cca6eac6b
• Taxonomy: Phenylpropanoids and polyketides > Neoflavonoids > Prenylated neoflavonoids
• IUPAC Name: 4-hydroxy-2-(2-hydroxy-5-methylhexan-2-yl)-2-methyl-5-(3-methylbutanoyl)-9-phenyl-3H-furo[2,3-f]chromen-7-one
• SMILES (Canonical): CC(C)CCC(C)(C1(CC2=C(C(=C3C(=C2O1)C(=CC(=O)O3)C4=CC=CC=C4)C(=O)CC(C)C)O)C)O
• SMILES (Isomeric): CC(C)CCC(C)(C1(CC2=C(C(=C3C(=C2O1)C(=CC(=O)O3)C4=CC=CC=C4)C(=O)CC(C)C)O)C)O
• InChI: InChI=1S/C30H36O6/c1-17(2)12-13-29(5,34)30(6)16-21-26(33)25(22(31)14-18(3)4)28-24(27(21)36-30)20(15-23(32)35-28)19-10-8-7-9-11-19/h7-11,15,17-18,33-34H,12-14,16H2,1-6H3
• InChI Key: PABMLJMVAOFHKY-UHFFFAOYSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₃₀H₃₆O₆
• Molecular Weight: 492.60 g/mol
• Exact Mass: 492.25118886 g/mol
• Topological Polar Surface Area (TPSA): 93.10 Ų
• XlogP: 6.10

Synonyms

• CHEMBL1277681
• D00FEH
• BDBM50330757

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	99.56%	98.95%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	99.32%	91.11%
CHEMBL1293249	Q13887	Kruppel-like factor 5	96.01%	86.33%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	94.67%	95.56%
CHEMBL1806	P11388	DNA topoisomerase II alpha	93.44%	89.00%
CHEMBL3359	P21462	Formyl peptide receptor 1	91.59%	93.56%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	90.35%	96.09%
CHEMBL5966	P55899	IgG receptor FcRn large subunit p51	88.75%	90.93%
CHEMBL3351	Q13085	Acetyl-CoA carboxylase 1	87.42%	93.04%
CHEMBL3401	O75469	Pregnane X receptor	86.20%	94.73%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	84.75%	99.15%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	83.63%	99.23%
CHEMBL1907	P15144	Aminopeptidase N	83.40%	93.31%
CHEMBL2335	P42785	Lysosomal Pro-X carboxypeptidase	83.18%	100.00%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	82.92%	95.50%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	81.50%	97.14%
CHEMBL2288	Q13526	Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1	81.31%	91.71%
CHEMBL236	P41143	Delta opioid receptor	80.71%	99.35%
CHEMBL3060	Q9Y345	Glycine transporter 2	80.16%	99.17%

Plants that contains it

• Kayea elegans

Cross-Links

• PubChem: 52945557
• NPASS: NPC469934
• ChEMBL: CHEMBL1277681
• LOTUS: LTS0064565
• wikiData: Q105204333