[(2Z,4E)-6-[(3R,4S,5S,6R,7Z,10S)-4,10-dihydroxy-6-(3-hydroxypropyl)-10-methyl-7-(1-oxopropan-2-ylidene)spiro[4.5]decan-3-yl]-2-(4-methylpent-3-enyl)hepta-2,4,6-trienyl] acetate

Details

• Internal ID: e57b9ad9-9523-4d68-a978-036aeb26b526
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Sesterterpenoids
• IUPAC Name: [(2Z,4E)-6-[(3R,4S,5S,6R,7Z,10S)-4,10-dihydroxy-6-(3-hydroxypropyl)-10-methyl-7-(1-oxopropan-2-ylidene)spiro[4.5]decan-3-yl]-2-(4-methylpent-3-enyl)hepta-2,4,6-trienyl] acetate
• SMILES (Canonical): CC(=CCCC(=CC=CC(=C)C1CCC2(C1O)C(C(=C(C)C=O)CCC2(C)O)CCCO)COC(=O)C)C
• SMILES (Isomeric): CC(=CCC/C(=C/C=C/C(=C)[C@H]1CC[C@@]2([C@H]1O)[C@@H](/C(=C(/C)\C=O)/CC[C@]2(C)O)CCCO)/COC(=O)C)C
• InChI: InChI=1S/C32H48O6/c1-22(2)10-7-12-26(21-38-25(5)35)13-8-11-23(3)28-16-18-32(30(28)36)29(14-9-19-33)27(24(4)20-34)15-17-31(32,6)37/h8,10-11,13,20,28-30,33,36-37H,3,7,9,12,14-19,21H2,1-2,4-6H3/b11-8+,26-13-,27-24-/t28-,29-,30+,31+,32+/m1/s1
• InChI Key: KPFIRSWIEJGVNZ-ZKAKUSEISA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₃₂H₄₈O₆
• Molecular Weight: 528.70 g/mol
• Exact Mass: 528.34508925 g/mol
• Topological Polar Surface Area (TPSA): 104.00 Ų
• XlogP: 4.80

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:

CHEMBL ID	UniProt ID	Name	Min activity	Assay type	Source
CHEMBL3638	Q8IV61	RAS guanyl releasing protein 3	41.7 nM	Ki	via Super-PRED

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	97.53%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	95.49%	96.09%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	93.47%	94.45%
CHEMBL1907602	P06493	Cyclin-dependent kinase 1/cyclin B1	92.88%	91.24%
CHEMBL4187	Q99250	Sodium channel protein type II alpha subunit	90.33%	95.50%
CHEMBL2581	P07339	Cathepsin D	89.98%	98.95%
CHEMBL1994	P08235	Mineralocorticoid receptor	89.56%	100.00%
CHEMBL1907600	Q00535	Cyclin-dependent kinase 5/CDK5 activator 1	88.42%	93.03%
CHEMBL340	P08684	Cytochrome P450 3A4	87.24%	91.19%
CHEMBL3060	Q9Y345	Glycine transporter 2	84.36%	99.17%
CHEMBL3137262	O60341	LSD1/CoREST complex	84.34%	97.09%
CHEMBL4227	P25090	Lipoxin A4 receptor	83.64%	100.00%
CHEMBL279	P35968	Vascular endothelial growth factor receptor 2	83.58%	95.52%
CHEMBL5163	Q9NY46	Sodium channel protein type III alpha subunit	83.18%	96.90%
CHEMBL1293249	Q13887	Kruppel-like factor 5	83.15%	86.33%
CHEMBL2111367	P27986	PI3-kinase p110-alpha/p85-alpha	82.65%	94.33%
CHEMBL253	P34972	Cannabinoid CB2 receptor	82.08%	97.25%
CHEMBL2664	P23526	Adenosylhomocysteinase	81.60%	86.67%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	81.15%	95.89%
CHEMBL2274	Q9H228	Sphingosine 1-phosphate receptor Edg-8	80.91%	100.00%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	80.41%	95.56%

Plants that contains it

• Iris cristata
• Polygala sibirica
• Polygala tenuifolia
• Tigridia pavonia

Cross-Links

• PubChem: 10075638
• LOTUS: LTS0201040
• wikiData: Q105153538