[(2'S,3S,3aR,5'R,9'S,9aS,9bR,10'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] acetate

Details

• Internal ID: 8967da90-915a-4f27-9d61-368325c7f440
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Sesterterpenoids
• IUPAC Name: [(2'S,3S,3aR,5'R,9'S,9aS,9bR,10'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] acetate
• SMILES (Canonical): CC1=C2C(C3C(C(C1)OC(=O)C)C4(CC56C=CC4(C5C7C(CCC6(C)O)C(=C)C(=O)O7)C)C(=O)O3)C(=CC2=O)C
• SMILES (Isomeric): CC1=C2[C@@H]([C@@H]3[C@@H](C(C1)OC(=O)C)[C@]4(CC56C=CC4([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
• InChI: InChI=1S/C32H36O8/c1-14-11-19(34)21-15(2)12-20(38-17(4)33)23-25(22(14)21)40-28(36)32(23)13-31-10-9-29(32,5)26(31)24-18(7-8-30(31,6)37)16(3)27(35)39-24/h9-11,18,20,22-26,37H,3,7-8,12-13H2,1-2,4-6H3/t18-,20?,22+,23-,24+,25-,26+,29?,30+,31?,32-/m1/s1
• InChI Key: QRRHSLGZWSABSR-RATQRHOUSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₃₂H₃₆O₈
• Molecular Weight: 548.60 g/mol
• Exact Mass: 548.24101810 g/mol
• Topological Polar Surface Area (TPSA): 116.00 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
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	97.98%	85.14%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	97.68%	94.45%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	96.45%	91.11%
CHEMBL2581	P07339	Cathepsin D	94.54%	98.95%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	92.37%	99.23%
CHEMBL253	P34972	Cannabinoid CB2 receptor	89.12%	97.25%
CHEMBL2996	Q05655	Protein kinase C delta	88.59%	97.79%
CHEMBL5608	Q16288	NT-3 growth factor receptor	88.02%	95.89%
CHEMBL1994	P08235	Mineralocorticoid receptor	86.14%	100.00%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	84.97%	94.00%
CHEMBL2094127	P06493	Cyclin-dependent kinase 1/cyclin B	84.54%	96.00%
CHEMBL3137262	O60341	LSD1/CoREST complex	84.47%	97.09%
CHEMBL5028	O14672	ADAM10	84.44%	97.50%
CHEMBL1806	P11388	DNA topoisomerase II alpha	84.36%	89.00%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	84.30%	95.56%
CHEMBL3351	Q13085	Acetyl-CoA carboxylase 1	82.48%	93.04%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	82.36%	97.14%
CHEMBL3922	P50579	Methionine aminopeptidase 2	82.32%	97.28%
CHEMBL4481	P35228	Nitric oxide synthase, inducible	82.16%	94.80%
CHEMBL5600	P27448	Serine/threonine-protein kinase c-TAK1	81.96%	88.81%
CHEMBL1293249	Q13887	Kruppel-like factor 5	81.54%	86.33%
CHEMBL2007	P16234	Platelet-derived growth factor receptor alpha	80.89%	91.07%
CHEMBL241	Q14432	Phosphodiesterase 3A	80.72%	92.94%

Plants that contains it

• Artemisia gilvescens
• Artemisia sylvatica

Cross-Links

• PubChem: 102005655
• LOTUS: LTS0231258
• wikiData: Q105226582