3-[1,6-Dihydroxy-6-methyl-3-[2-methyl-4-(2,5,6,6-tetramethylcyclohexen-1-yl)buta-1,3-dienyl]-9-(1-oxopropan-2-ylidene)-2-oxaspiro[4.5]decan-10-yl]propyl dodecanoate

Details

• Internal ID: cb96e698-396e-448d-8db0-8c21afac1fd0
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids
• IUPAC Name: 3-[1,6-dihydroxy-6-methyl-3-[2-methyl-4-(2,5,6,6-tetramethylcyclohexen-1-yl)buta-1,3-dienyl]-9-(1-oxopropan-2-ylidene)-2-oxaspiro[4.5]decan-10-yl]propyl dodecanoate
• SMILES (Canonical): CCCCCCCCCCCC(=O)OCCCC1C(=C(C)C=O)CCC(C12CC(OC2O)C=C(C)C=CC3=C(CCC(C3(C)C)C)C)(C)O
• SMILES (Isomeric): CCCCCCCCCCCC(=O)OCCCC1C(=C(C)C=O)CCC(C12CC(OC2O)C=C(C)C=CC3=C(CCC(C3(C)C)C)C)(C)O
• InChI: InChI=1S/C43H70O6/c1-9-10-11-12-13-14-15-16-17-20-39(45)48-27-18-19-38-36(33(4)30-44)25-26-42(8,47)43(38)29-35(49-40(43)46)28-31(2)21-24-37-32(3)22-23-34(5)41(37,6)7/h21,24,28,30,34-35,38,40,46-47H,9-20,22-23,25-27,29H2,1-8H3
• InChI Key: CAEDYXLYBKMFFK-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₄₃H₇₀O₆
• Molecular Weight: 683.00 g/mol
• Exact Mass: 682.51723995 g/mol
• Topological Polar Surface Area (TPSA): 93.10 Ų
• XlogP: 10.10

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
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	98.03%	96.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	97.10%	91.11%
CHEMBL2996	Q05655	Protein kinase C delta	96.78%	97.79%
CHEMBL3060	Q9Y345	Glycine transporter 2	94.84%	99.17%
CHEMBL279	P35968	Vascular endothelial growth factor receptor 2	92.05%	95.52%
CHEMBL4187	Q99250	Sodium channel protein type II alpha subunit	91.95%	95.50%
CHEMBL4681	P42330	Aldo-keto-reductase family 1 member C3	91.84%	89.05%
CHEMBL335	P18031	Protein-tyrosine phosphatase 1B	91.34%	95.17%
CHEMBL1293249	Q13887	Kruppel-like factor 5	91.03%	86.33%
CHEMBL5255	O00206	Toll-like receptor 4	90.90%	92.50%
CHEMBL2581	P07339	Cathepsin D	90.69%	98.95%
CHEMBL4227	P25090	Lipoxin A4 receptor	90.22%	100.00%
CHEMBL2274	Q9H228	Sphingosine 1-phosphate receptor Edg-8	89.53%	100.00%
CHEMBL2955	O95136	Sphingosine 1-phosphate receptor Edg-5	88.95%	92.86%
CHEMBL299	P17252	Protein kinase C alpha	88.73%	98.03%
CHEMBL1806	P11388	DNA topoisomerase II alpha	88.08%	89.00%
CHEMBL1994	P08235	Mineralocorticoid receptor	88.05%	100.00%
CHEMBL2288	Q13526	Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1	86.99%	91.71%
CHEMBL4769	O95749	Geranylgeranyl pyrophosphate synthetase	86.80%	92.08%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	86.35%	99.23%
CHEMBL2001	Q9H244	Purinergic receptor P2Y12	85.70%	96.00%
CHEMBL3137262	O60341	LSD1/CoREST complex	85.37%	97.09%
CHEMBL241	Q14432	Phosphodiesterase 3A	84.33%	92.94%
CHEMBL259	P32245	Melanocortin receptor 4	83.49%	95.38%
CHEMBL1870	P28702	Retinoid X receptor beta	83.46%	95.00%
CHEMBL2111367	P27986	PI3-kinase p110-alpha/p85-alpha	83.33%	94.33%
CHEMBL5163	Q9NY46	Sodium channel protein type III alpha subunit	81.77%	96.90%
CHEMBL4005	P42336	PI3-kinase p110-alpha subunit	81.59%	97.47%
CHEMBL3238	P23786	Carnitine palmitoyltransferase 2	81.27%	94.05%
CHEMBL340	P08684	Cytochrome P450 3A4	81.21%	91.19%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	81.00%	95.89%
CHEMBL5028	O14672	ADAM10	80.78%	97.50%
CHEMBL3892	Q99500	Sphingosine 1-phosphate receptor Edg-3	80.75%	97.29%

Plants that contains it

• Iris hoogiana

Cross-Links

• PubChem: 163084817
• LOTUS: LTS0204168
• wikiData: Q104667440