Longipedlactone A

Details

• Internal ID: ffe2d644-1132-4f6a-9520-06997b9d9125
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Terpene lactones
• IUPAC Name: (1S,9R,12S,13R,18R)-1-hydroxy-8,8,13-trimethyl-17-methylidene-16-[(1R)-1-[(2R)-5-methyl-6-oxo-2,3-dihydropyran-2-yl]ethyl]-7-oxatetracyclo[10.7.0.03,9.013,18]nonadeca-2,4,15-trien-6-one
• SMILES (Canonical): CC1=CCC(OC1=O)C(C)C2=CCC3(C4CCC5C(=CC4(CC3C2=C)O)C=CC(=O)OC5(C)C)C
• SMILES (Isomeric): CC1=CC[C@@H](OC1=O)[C@H](C)C2=CC[C@]3([C@@H]4CC[C@@H]5C(=C[C@]4(C[C@H]3C2=C)O)C=CC(=O)OC5(C)C)C
• InChI: InChI=1S/C30H38O5/c1-17-7-10-24(34-27(17)32)19(3)21-13-14-29(6)23(18(21)2)16-30(33)15-20-8-12-26(31)35-28(4,5)22(20)9-11-25(29)30/h7-8,12-13,15,19,22-25,33H,2,9-11,14,16H2,1,3-6H3/t19-,22-,23+,24-,25+,29-,30-/m1/s1
• InChI Key: HPMBMZUDXWXFOU-QSISBBOKSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₃₀H₃₈O₅
• Molecular Weight: 478.60 g/mol
• Exact Mass: 478.27192431 g/mol
• Topological Polar Surface Area (TPSA): 72.80 Ų
• XlogP: 4.30

Synonyms

• 900783-82-6
• LongipedlactoneA
• CHEMBL1086794

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
CHEMBL253	P34972	Cannabinoid CB2 receptor	97.60%	97.25%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	96.83%	91.11%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	94.33%	95.56%
CHEMBL2581	P07339	Cathepsin D	92.74%	98.95%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	88.93%	94.45%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	88.64%	85.14%
CHEMBL3359	P21462	Formyl peptide receptor 1	88.01%	93.56%
CHEMBL5608	Q16288	NT-3 growth factor receptor	87.44%	95.89%
CHEMBL3137262	O60341	LSD1/CoREST complex	85.12%	97.09%
CHEMBL2996	Q05655	Protein kinase C delta	84.16%	97.79%
CHEMBL1806	P11388	DNA topoisomerase II alpha	83.48%	89.00%
CHEMBL1937	Q92769	Histone deacetylase 2	83.14%	94.75%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	83.00%	97.14%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	82.26%	99.23%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	80.80%	95.50%
CHEMBL5103	Q969S8	Histone deacetylase 10	80.54%	90.08%
CHEMBL4303	P08238	Heat shock protein HSP 90-beta	80.28%	96.77%

Plants that contains it

• Kadsura coccinea
• Kadsura heteroclita

Cross-Links

• PubChem: 11605382
• LOTUS: LTS0225312
• wikiData: Q105031753