(1'R,3S,3aR,4'R,4aR,8'S,8aR,9aR)-2',8a-dimethyl-8'-[(2S)-6-methylhept-5-en-2-yl]-5-methylidenespiro[3a,4,4a,6,7,8,9,9a-octahydrobenzo[f][1]benzofuran-3,5'-bicyclo[2.2.2]oct-2-ene]-2-one

Details

• Internal ID: f59ba9d4-2d55-4c6a-820a-cb4b251dd69a
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Terpene lactones > Sesquiterpene lactones > Eudesmanolides, secoeudesmanolides, and derivatives
• IUPAC Name: (1'R,3S,3aR,4'R,4aR,8'S,8aR,9aR)-2',8a-dimethyl-8'-[(2S)-6-methylhept-5-en-2-yl]-5-methylidenespiro[3a,4,4a,6,7,8,9,9a-octahydrobenzo[f][1]benzofuran-3,5'-bicyclo[2.2.2]oct-2-ene]-2-one
• SMILES (Canonical): CC1=CC2C(CC1CC23C4CC5C(=C)CCCC5(CC4OC3=O)C)C(C)CCC=C(C)C
• SMILES (Isomeric): CC1=C[C@H]2[C@@H](C[C@@H]1C[C@@]23[C@H]4C[C@@H]5C(=C)CCC[C@@]5(C[C@H]4OC3=O)C)[C@@H](C)CCC=C(C)C
• InChI: InChI=1S/C30H44O2/c1-18(2)9-7-10-19(3)23-14-22-16-30(25(23)13-21(22)5)26-15-24-20(4)11-8-12-29(24,6)17-27(26)32-28(30)31/h9,13,19,22-27H,4,7-8,10-12,14-17H2,1-3,5-6H3/t19-,22+,23-,24+,25-,26-,27+,29+,30-/m0/s1
• InChI Key: DDCXFQXXQUYLQV-LFDWGOBLSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₃₀H₄₄O₂
• Molecular Weight: 436.70 g/mol
• Exact Mass: 436.334130642 g/mol
• Topological Polar Surface Area (TPSA): 26.30 Ų
• XlogP: 7.70

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
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	98.31%	94.45%
CHEMBL253	P34972	Cannabinoid CB2 receptor	96.53%	97.25%
CHEMBL1937	Q92769	Histone deacetylase 2	92.51%	94.75%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	91.55%	91.11%
CHEMBL221	P23219	Cyclooxygenase-1	91.05%	90.17%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	90.31%	99.23%
CHEMBL1994	P08235	Mineralocorticoid receptor	89.72%	100.00%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	89.57%	95.56%
CHEMBL1907602	P06493	Cyclin-dependent kinase 1/cyclin B1	89.53%	91.24%
CHEMBL4685	P14902	Indoleamine 2,3-dioxygenase	88.90%	96.38%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	88.38%	95.50%
CHEMBL3137262	O60341	LSD1/CoREST complex	87.27%	97.09%
CHEMBL3130	O00329	PI3-kinase p110-delta subunit	85.69%	96.47%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	85.39%	96.09%
CHEMBL1293249	Q13887	Kruppel-like factor 5	84.14%	86.33%
CHEMBL3359	P21462	Formyl peptide receptor 1	83.03%	93.56%
CHEMBL1907600	Q00535	Cyclin-dependent kinase 5/CDK5 activator 1	82.89%	93.03%
CHEMBL2007	P16234	Platelet-derived growth factor receptor alpha	82.69%	91.07%
CHEMBL5608	Q16288	NT-3 growth factor receptor	82.60%	95.89%
CHEMBL2581	P07339	Cathepsin D	81.85%	98.95%
CHEMBL259	P32245	Melanocortin receptor 4	80.93%	95.38%
CHEMBL3145	P42338	PI3-kinase p110-beta subunit	80.61%	98.75%
CHEMBL2996	Q05655	Protein kinase C delta	80.14%	97.79%
CHEMBL4227	P25090	Lipoxin A4 receptor	80.08%	100.00%

Plants that contains it

• Helenium autumnale

Cross-Links

• PubChem: 162890874
• LOTUS: LTS0165217
• wikiData: Q104976228