Beddomeilactone

Details

• Internal ID: 29d4ef3e-c25e-4cf5-b12a-8e5cabfaff91
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Terpene lactones
• IUPAC Name: (1S,3S,8S,9R,12S,13S,16R,17R)-8,13,17-trimethyl-16-[(2R)-6-methyl-4-oxohept-5-en-2-yl]-5-oxo-6-oxapentacyclo[10.7.0.01,3.03,9.013,17]nonadecane-8-carboxylic acid
• InChI: InChI=1S/C30H44O5/c1-18(2)13-20(31)14-19(3)21-9-10-28(6)23-8-7-22-26(4,25(33)34)17-35-24(32)15-30(22)16-29(23,30)12-11-27(21,28)5/h13,19,21-23H,7-12,14-17H2,1-6H3,(H,33,34)/t19-,21-,22+,23+,26-,27-,28+,29+,30-/m1/s1
• InChI Key: PGXOUBODVZDNTD-WPVJURGTSA-N
• Popularity: 3 references in papers

Physical and Chemical Properties

• Molecular Formula: C₃₀H₄₄O₅
• Molecular Weight: 484.70 g/mol
• Exact Mass: 484.31887450 g/mol
• Topological Polar Surface Area (TPSA): 80.70 Ų
• XlogP: 6.80

Synonyms

• CHEMBL2270130

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
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	97.73%	94.45%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	96.21%	91.11%
CHEMBL2581	P07339	Cathepsin D	93.74%	98.95%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	92.34%	96.09%
CHEMBL253	P34972	Cannabinoid CB2 receptor	91.88%	97.25%
CHEMBL3807	P17706	T-cell protein-tyrosine phosphatase	91.35%	93.00%
CHEMBL1806	P11388	DNA topoisomerase II alpha	89.55%	89.00%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	89.32%	95.56%
CHEMBL335	P18031	Protein-tyrosine phosphatase 1B	88.99%	95.17%
CHEMBL221	P23219	Cyclooxygenase-1	88.84%	90.17%
CHEMBL1293267	Q9HC97	G-protein coupled receptor 35	88.19%	89.34%
CHEMBL3130	O00329	PI3-kinase p110-delta subunit	86.23%	96.47%
CHEMBL4303	P08238	Heat shock protein HSP 90-beta	84.62%	96.77%
CHEMBL1994	P08235	Mineralocorticoid receptor	84.52%	100.00%
CHEMBL4051	P13569	Cystic fibrosis transmembrane conductance regulator	82.06%	95.71%
CHEMBL5028	O14672	ADAM10	80.98%	97.50%
CHEMBL3351	Q13085	Acetyl-CoA carboxylase 1	80.71%	93.04%
CHEMBL340	P08684	Cytochrome P450 3A4	80.28%	91.19%

Plants that contains it

• Dysoxylum beddomei

Cross-Links

• PubChem: 76319653
• LOTUS: LTS0207876
• wikiData: Q105208774