[(1'R,2'R,3S,3aR,4S,5'S,9'S,9aS,9bR,10'S,11'S)-2'-hydroxy-2',6,9,11'-tetramethyl-6'-methylidene-2,7,7'-trioxospiro[4,5,9a,9b-tetrahydro-3aH-azuleno[4,5-b]furan-3,15'-8-oxatetracyclo[9.2.2.01,10.05,9]pentadec-12-ene]-4-yl] (E)-2-methylbut-2-enoate

Details

• Internal ID: 4495a141-aae6-42f1-939e-77c2474cda71
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Sesterterpenoids
• IUPAC Name: [(1'R,2'R,3S,3aR,4S,5'S,9'S,9aS,9bR,10'S,11'S)-2'-hydroxy-2',6,9,11'-tetramethyl-6'-methylidene-2,7,7'-trioxospiro[4,5,9a,9b-tetrahydro-3aH-azuleno[4,5-b]furan-3,15'-8-oxatetracyclo[9.2.2.01,10.05,9]pentadec-12-ene]-4-yl] (E)-2-methylbut-2-enoate
• SMILES (Canonical): CC=C(C)C(=O)OC1CC(=C2C(C3C1C4(CC56C=CC4(C5C7C(CCC6(C)O)C(=C)C(=O)O7)C)C(=O)O3)C(=CC2=O)C)C
• SMILES (Isomeric): C/C=C(\C)/C(=O)O[C@H]1CC(=C2[C@@H]([C@@H]3[C@@H]1[C@]4(C[C@@]56C=C[C@]4([C@@H]5[C@@H]7[C@@H](CC[C@@]6(C)O)C(=C)C(=O)O7)C)C(=O)O3)C(=CC2=O)C)C
• InChI: InChI=1S/C35H40O8/c1-8-16(2)29(37)41-22-14-18(4)23-21(36)13-17(3)24(23)27-25(22)35(31(39)43-27)15-34-12-11-32(35,6)28(34)26-20(9-10-33(34,7)40)19(5)30(38)42-26/h8,11-13,20,22,24-28,40H,5,9-10,14-15H2,1-4,6-7H3/b16-8+/t20-,22-,24-,25+,26-,27+,28-,32-,33+,34-,35+/m0/s1
• InChI Key: LUINMJXRHOGJPY-JXDPUYADSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₃₅H₄₀O₈
• Molecular Weight: 588.70 g/mol
• Exact Mass: 588.27231823 g/mol
• Topological Polar Surface Area (TPSA): 116.00 Ų
• XlogP: 3.80

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	97.53%	94.45%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	97.48%	91.11%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	93.45%	99.23%
CHEMBL2581	P07339	Cathepsin D	93.03%	98.95%
CHEMBL1806	P11388	DNA topoisomerase II alpha	89.09%	89.00%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	88.80%	95.56%
CHEMBL5608	Q16288	NT-3 growth factor receptor	88.55%	95.89%
CHEMBL253	P34972	Cannabinoid CB2 receptor	88.00%	97.25%
CHEMBL1994	P08235	Mineralocorticoid receptor	86.57%	100.00%
CHEMBL3807	P17706	T-cell protein-tyrosine phosphatase	86.31%	93.00%
CHEMBL221	P23219	Cyclooxygenase-1	86.20%	90.17%
CHEMBL2007	P16234	Platelet-derived growth factor receptor alpha	85.62%	91.07%
CHEMBL2265	P23141	Acyl coenzyme A:cholesterol acyltransferase	85.25%	85.94%
CHEMBL3137262	O60341	LSD1/CoREST complex	84.40%	97.09%
CHEMBL1293249	Q13887	Kruppel-like factor 5	83.55%	86.33%
CHEMBL5028	O14672	ADAM10	83.35%	97.50%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	82.93%	85.14%
CHEMBL2996	Q05655	Protein kinase C delta	82.73%	97.79%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	82.72%	94.00%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	82.63%	97.14%
CHEMBL241	Q14432	Phosphodiesterase 3A	82.61%	92.94%
CHEMBL2094127	P06493	Cyclin-dependent kinase 1/cyclin B	82.19%	96.00%
CHEMBL5600	P27448	Serine/threonine-protein kinase c-TAK1	81.20%	88.81%
CHEMBL1907602	P06493	Cyclin-dependent kinase 1/cyclin B1	80.33%	91.24%

Plants that contains it

• Artemisia argyi

Cross-Links

• PubChem: 24941966
• LOTUS: LTS0265993
• wikiData: Q104399553