Minutellin D

Details

• Internal ID: f34a8980-bb13-4a9e-b5d8-0475ccf0932b
• Taxonomy: Lipids and lipid-like molecules > Fatty Acyls > Fatty alcohols > Annonaceous acetogenins
• IUPAC Name: (6aR)-9-decanoyl-3-(2-hydroxy-6-methylphenyl)-6a-methylfuro[2,3-h]isochromene-6,8-dione
• SMILES (Canonical): CCCCCCCCCC(=O)C1=C2C3=COC(=CC3=CC(=O)C2(OC1=O)C)C4=C(C=CC=C4O)C
• SMILES (Isomeric): CCCCCCCCCC(=O)C1=C2C3=COC(=CC3=CC(=O)[C@@]2(OC1=O)C)C4=C(C=CC=C4O)C
• InChI: InChI=1S/C29H32O6/c1-4-5-6-7-8-9-10-13-22(31)26-27-20-17-34-23(25-18(2)12-11-14-21(25)30)15-19(20)16-24(32)29(27,3)35-28(26)33/h11-12,14-17,30H,4-10,13H2,1-3H3/t29-/m0/s1
• InChI Key: PFEVURYJOYIUQT-LJAQVGFWSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₉H₃₂O₆
• Molecular Weight: 476.60 g/mol
• Exact Mass: 476.21988874 g/mol
• Topological Polar Surface Area (TPSA): 89.90 Ų
• XlogP: 5.60

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	98.57%	91.11%
CHEMBL2581	P07339	Cathepsin D	97.82%	98.95%
CHEMBL230	P35354	Cyclooxygenase-2	97.68%	89.63%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	93.46%	95.56%
CHEMBL3060	Q9Y345	Glycine transporter 2	93.38%	99.17%
CHEMBL3401	O75469	Pregnane X receptor	92.84%	94.73%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	91.77%	99.23%
CHEMBL1293249	Q13887	Kruppel-like factor 5	91.51%	86.33%
CHEMBL4481	P35228	Nitric oxide synthase, inducible	90.21%	94.80%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	89.42%	96.09%
CHEMBL2265	P23141	Acyl coenzyme A:cholesterol acyltransferase	88.60%	85.94%
CHEMBL3492	P49721	Proteasome Macropain subunit	85.32%	90.24%
CHEMBL1806	P11388	DNA topoisomerase II alpha	83.48%	89.00%
CHEMBL3359	P21462	Formyl peptide receptor 1	83.40%	93.56%
CHEMBL4769	O95749	Geranylgeranyl pyrophosphate synthetase	83.01%	92.08%
CHEMBL4581	P52732	Kinesin-like protein 1	82.04%	93.18%
CHEMBL2996	Q05655	Protein kinase C delta	81.45%	97.79%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	81.43%	94.45%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	80.28%	95.50%

Plants that contains it

• Sorghum bicolor

Cross-Links

• PubChem: 139590796
• LOTUS: LTS0228723
• wikiData: Q105160668