3-[1,6-Dihydroxy-6-methyl-9-(1-oxopropan-2-ylidene)-3-(2,6,10-trimethylundeca-1,3,5,9-tetraenyl)-2-oxaspiro[4.5]decan-10-yl]propyl octanoate

Details

• Internal ID: b70448f9-2ab3-465e-bdcf-71064fae3d30
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Sesterterpenoids
• IUPAC Name: 3-[1,6-dihydroxy-6-methyl-9-(1-oxopropan-2-ylidene)-3-(2,6,10-trimethylundeca-1,3,5,9-tetraenyl)-2-oxaspiro[4.5]decan-10-yl]propyl octanoate
• SMILES (Canonical): CCCCCCCC(=O)OCCCC1C(=C(C)C=O)CCC(C12CC(OC2O)C=C(C)C=CC=C(C)CCC=C(C)C)(C)O
• SMILES (Isomeric): CCCCCCCC(=O)OCCCC1C(=C(C)C=O)CCC(C12CC(OC2O)C=C(C)C=CC=C(C)CCC=C(C)C)(C)O
• InChI: InChI=1S/C38H60O6/c1-8-9-10-11-12-21-35(40)43-24-15-20-34-33(31(6)27-39)22-23-37(7,42)38(34)26-32(44-36(38)41)25-30(5)19-14-18-29(4)17-13-16-28(2)3/h14,16,18-19,25,27,32,34,36,41-42H,8-13,15,17,20-24,26H2,1-7H3
• InChI Key: YTKIDWSBNOYJSZ-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₃₈H₆₀O₆
• Molecular Weight: 612.90 g/mol
• Exact Mass: 612.43898963 g/mol
• Topological Polar Surface Area (TPSA): 93.10 Ų
• XlogP: 8.70

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
CHEMBL4769	O95749	Geranylgeranyl pyrophosphate synthetase	98.62%	92.08%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	98.43%	96.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	98.28%	91.11%
CHEMBL3060	Q9Y345	Glycine transporter 2	95.90%	99.17%
CHEMBL2996	Q05655	Protein kinase C delta	95.84%	97.79%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	95.68%	94.45%
CHEMBL299	P17252	Protein kinase C alpha	95.35%	98.03%
CHEMBL4187	Q99250	Sodium channel protein type II alpha subunit	91.66%	95.50%
CHEMBL2581	P07339	Cathepsin D	90.99%	98.95%
CHEMBL2955	O95136	Sphingosine 1-phosphate receptor Edg-5	90.64%	92.86%
CHEMBL1293249	Q13887	Kruppel-like factor 5	90.51%	86.33%
CHEMBL4227	P25090	Lipoxin A4 receptor	89.38%	100.00%
CHEMBL1907602	P06493	Cyclin-dependent kinase 1/cyclin B1	88.90%	91.24%
CHEMBL2274	Q9H228	Sphingosine 1-phosphate receptor Edg-8	88.21%	100.00%
CHEMBL5255	O00206	Toll-like receptor 4	87.51%	92.50%
CHEMBL1806	P11388	DNA topoisomerase II alpha	86.17%	89.00%
CHEMBL1075162	Q13304	Uracil nucleotide/cysteinyl leukotriene receptor	85.38%	80.33%
CHEMBL3892	Q99500	Sphingosine 1-phosphate receptor Edg-3	85.21%	97.29%
CHEMBL1994	P08235	Mineralocorticoid receptor	84.85%	100.00%
CHEMBL2111367	P27986	PI3-kinase p110-alpha/p85-alpha	84.51%	94.33%
CHEMBL2001	Q9H244	Purinergic receptor P2Y12	84.42%	96.00%
CHEMBL241	Q14432	Phosphodiesterase 3A	84.23%	92.94%
CHEMBL221	P23219	Cyclooxygenase-1	83.62%	90.17%
CHEMBL3430907	Q96GD4	Aurora kinase B/Inner centromere protein	83.47%	97.50%
CHEMBL4681	P42330	Aldo-keto-reductase family 1 member C3	83.43%	89.05%
CHEMBL259	P32245	Melanocortin receptor 4	83.24%	95.38%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	82.56%	99.23%
CHEMBL5163	Q9NY46	Sodium channel protein type III alpha subunit	82.10%	96.90%
CHEMBL3392948	Q9NP59	Solute carrier family 40 member 1	81.82%	95.00%
CHEMBL2265	P23141	Acyl coenzyme A:cholesterol acyltransferase	81.10%	85.94%
CHEMBL340	P08684	Cytochrome P450 3A4	80.93%	91.19%

Plants that contains it

• Iris hoogiana

Cross-Links

• PubChem: 162853278
• LOTUS: LTS0085690
• wikiData: Q104667765