[(4S)-4-[(1'S,2'S,3S,3aS,4S,4'S,7aR,8'R,12'R)-15'-acetyloxy-4-hydroxy-2',6,11'-trimethyl-7'-methylidene-2,6'-dioxospiro[3a,4,7,7a-tetrahydro-1-benzofuran-3,13'-5-oxatetracyclo[10.2.1.01,10.04,8]pentadec-10-ene]-5-yl]pentyl] acetate

Details

• Internal ID: 9f768ba7-8807-4d20-bd00-0599851ce1e6
• Taxonomy: Lipids and lipid-like molecules > Fatty Acyls > Eicosanoids > Prostaglandins and related compounds
• IUPAC Name: [(4S)-4-[(1'S,2'S,3S,3aS,4S,4'S,7aR,8'R,12'R)-15'-acetyloxy-4-hydroxy-2',6,11'-trimethyl-7'-methylidene-2,6'-dioxospiro[3a,4,7,7a-tetrahydro-1-benzofuran-3,13'-5-oxatetracyclo[10.2.1.01,10.04,8]pentadec-10-ene]-5-yl]pentyl] acetate
• SMILES (Canonical): CC1CC2C(CC3=C(C4C(C13CC45C6C(CC(=C(C6O)C(C)CCCOC(=O)C)C)OC5=O)OC(=O)C)C)C(=C)C(=O)O2
• SMILES (Isomeric): C[C@H]1C[C@H]2[C@H](CC3=C([C@H]4C([C@@]13C[C@@]45[C@@H]6[C@@H](CC(=C([C@H]6O)[C@@H](C)CCCOC(=O)C)C)OC5=O)OC(=O)C)C)C(=C)C(=O)O2
• InChI: InChI=1S/C34H44O9/c1-15(9-8-10-40-20(6)35)26-16(2)11-25-28(29(26)37)34(32(39)43-25)14-33-17(3)12-24-22(18(4)31(38)42-24)13-23(33)19(5)27(34)30(33)41-21(7)36/h15,17,22,24-25,27-30,37H,4,8-14H2,1-3,5-7H3/t15-,17-,22+,24-,25+,27-,28+,29+,30?,33-,34-/m0/s1
• InChI Key: FPZMKWNKHQRDMW-SETNVNAPSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₃₄H₄₄O₉
• Molecular Weight: 596.70 g/mol
• Exact Mass: 596.29853298 g/mol
• Topological Polar Surface Area (TPSA): 125.00 Ų
• XlogP: 2.60

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
CHEMBL2996	Q05655	Protein kinase C delta	98.76%	97.79%
CHEMBL253	P34972	Cannabinoid CB2 receptor	98.73%	97.25%
CHEMBL299	P17252	Protein kinase C alpha	97.32%	98.03%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	96.68%	96.09%
CHEMBL2581	P07339	Cathepsin D	95.57%	98.95%
CHEMBL3145	P42338	PI3-kinase p110-beta subunit	93.87%	98.75%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	93.47%	91.11%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	93.39%	94.45%
CHEMBL335	P18031	Protein-tyrosine phosphatase 1B	91.76%	95.17%
CHEMBL3130	O00329	PI3-kinase p110-delta subunit	91.73%	96.47%
CHEMBL5103	Q969S8	Histone deacetylase 10	91.15%	90.08%
CHEMBL3807	P17706	T-cell protein-tyrosine phosphatase	89.99%	93.00%
CHEMBL3137262	O60341	LSD1/CoREST complex	89.76%	97.09%
CHEMBL3359	P21462	Formyl peptide receptor 1	88.93%	93.56%
CHEMBL1907602	P06493	Cyclin-dependent kinase 1/cyclin B1	88.77%	91.24%
CHEMBL1293249	Q13887	Kruppel-like factor 5	87.42%	86.33%
CHEMBL3975	P09467	Fructose-1,6-bisphosphatase	87.30%	92.95%
CHEMBL3267	P48736	PI3-kinase p110-gamma subunit	86.90%	95.71%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	85.22%	95.50%
CHEMBL4657	Q6V1X1	Dipeptidyl peptidase VIII	85.15%	97.21%
CHEMBL3437	Q16853	Amine oxidase, copper containing	84.80%	94.00%
CHEMBL1902	P62942	FK506-binding protein 1A	83.55%	97.05%
CHEMBL3060	Q9Y345	Glycine transporter 2	83.37%	99.17%
CHEMBL1806	P11388	DNA topoisomerase II alpha	83.14%	89.00%
CHEMBL5608	Q16288	NT-3 growth factor receptor	82.53%	95.89%
CHEMBL3045	P05771	Protein kinase C beta	82.22%	97.63%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	81.72%	85.14%
CHEMBL5163	Q9NY46	Sodium channel protein type III alpha subunit	80.96%	96.90%

Plants that contains it

• Inula japonica

Cross-Links

• PubChem: 102106320
• NPASS: NPC116461