3-[3-Hydroxy-2-(5-hydroxy-4,8,12-trimethyltrideca-3,7,11-trienyl)-2,3-dimethyl-6-(1-oxopropan-2-ylidene)cyclohexyl]propyl hexadec-11-enoate

Details

• Internal ID: 24105d62-bbb4-4de8-b98e-e5c572e488e4
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Sesterterpenoids
• IUPAC Name: 3-[3-hydroxy-2-(5-hydroxy-4,8,12-trimethyltrideca-3,7,11-trienyl)-2,3-dimethyl-6-(1-oxopropan-2-ylidene)cyclohexyl]propyl hexadec-11-enoate
• SMILES (Canonical): CCCCC=CCCCCCCCCCC(=O)OCCCC1C(=C(C)C=O)CCC(C1(C)CCC=C(C)C(CC=C(C)CCC=C(C)C)O)(C)O
• SMILES (Isomeric): CCCCC=CCCCCCCCCCC(=O)OCCCC1C(=C(C)C=O)CCC(C1(C)CCC=C(C)C(CC=C(C)CCC=C(C)C)O)(C)O
• InChI: InChI=1S/C46H78O5/c1-9-10-11-12-13-14-15-16-17-18-19-20-21-29-44(49)51-35-24-28-42-41(40(6)36-47)32-34-46(8,50)45(42,7)33-23-27-39(5)43(48)31-30-38(4)26-22-25-37(2)3/h12-13,25,27,30,36,42-43,48,50H,9-11,14-24,26,28-29,31-35H2,1-8H3
• InChI Key: RHGTXJLTQOSXCQ-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₄₆H₇₈O₅
• Molecular Weight: 711.10 g/mol
• Exact Mass: 710.58492558 g/mol
• Topological Polar Surface Area (TPSA): 83.80 Ų
• XlogP: 12.80

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
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	98.93%	96.09%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	98.58%	94.45%
CHEMBL2581	P07339	Cathepsin D	97.36%	98.95%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	96.95%	91.11%
CHEMBL3060	Q9Y345	Glycine transporter 2	96.32%	99.17%
CHEMBL299	P17252	Protein kinase C alpha	96.23%	98.03%
CHEMBL221	P23219	Cyclooxygenase-1	95.36%	90.17%
CHEMBL2955	O95136	Sphingosine 1-phosphate receptor Edg-5	94.75%	92.86%
CHEMBL1907602	P06493	Cyclin-dependent kinase 1/cyclin B1	93.60%	91.24%
CHEMBL4769	O95749	Geranylgeranyl pyrophosphate synthetase	92.71%	92.08%
CHEMBL4227	P25090	Lipoxin A4 receptor	92.35%	100.00%
CHEMBL2996	Q05655	Protein kinase C delta	89.16%	97.79%
CHEMBL2001	Q9H244	Purinergic receptor P2Y12	89.10%	96.00%
CHEMBL3430907	Q96GD4	Aurora kinase B/Inner centromere protein	88.98%	97.50%
CHEMBL2274	Q9H228	Sphingosine 1-phosphate receptor Edg-8	88.47%	100.00%
CHEMBL3892	Q99500	Sphingosine 1-phosphate receptor Edg-3	87.81%	97.29%
CHEMBL3145	P42338	PI3-kinase p110-beta subunit	86.14%	98.75%
CHEMBL4187	Q99250	Sodium channel protein type II alpha subunit	86.06%	95.50%
CHEMBL340	P08684	Cytochrome P450 3A4	86.04%	91.19%
CHEMBL3359	P21462	Formyl peptide receptor 1	85.08%	93.56%
CHEMBL3392948	Q9NP59	Solute carrier family 40 member 1	84.18%	95.00%
CHEMBL5163	Q9NY46	Sodium channel protein type III alpha subunit	84.00%	96.90%
CHEMBL3137262	O60341	LSD1/CoREST complex	83.27%	97.09%
CHEMBL4681	P42330	Aldo-keto-reductase family 1 member C3	82.61%	89.05%
CHEMBL5255	O00206	Toll-like receptor 4	82.43%	92.50%
CHEMBL5608	Q16288	NT-3 growth factor receptor	81.95%	95.89%
CHEMBL1907600	Q00535	Cyclin-dependent kinase 5/CDK5 activator 1	81.91%	93.03%
CHEMBL5103	Q969S8	Histone deacetylase 10	81.90%	90.08%
CHEMBL2111367	P27986	PI3-kinase p110-alpha/p85-alpha	80.37%	94.33%
CHEMBL4224	P49759	Dual specificty protein kinase CLK1	80.35%	85.30%

Plants that contains it

• Iris tectorum

Cross-Links

• PubChem: 162908553
• LOTUS: LTS0072490
• wikiData: Q105236348