[(3S,4aR,6aR,6bS,8aR,12aR,14aR,14bR)-4,4,6a,6b,8a,11,11,14b-octamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl] (9Z,12Z)-octadeca-9,12-dienoate

Details

• Internal ID: 7cb33531-a416-4311-b918-1987ca706d9f
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Triterpenoids
• IUPAC Name: [(3S,4aR,6aR,6bS,8aR,12aR,14aR,14bR)-4,4,6a,6b,8a,11,11,14b-octamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl] (9Z,12Z)-octadeca-9,12-dienoate
• SMILES (Canonical): CCCCCC=CCC=CCCCCCCCC(=O)OC1CCC2(C(C1(C)C)CCC3(C2CC=C4C3(CCC5(C4CC(CC5)(C)C)C)C)C)C
• SMILES (Isomeric): CCCCC/C=C\C/C=C\CCCCCCCC(=O)O[C@H]1CC[C@]2([C@H](C1(C)C)CC[C@@]3([C@@H]2CC=C4[C@]3(CC[C@@]5([C@H]4CC(CC5)(C)C)C)C)C)C
• InChI: InChI=1S/C48H80O2/c1-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-42(49)50-41-29-30-46(7)39(44(41,4)5)28-31-48(9)40(46)27-26-37-38-36-43(2,3)32-33-45(38,6)34-35-47(37,48)8/h14-15,17-18,26,38-41H,10-13,16,19-25,27-36H2,1-9H3/b15-14-,18-17-/t38-,39-,40+,41-,45+,46-,47+,48+/m0/s1
• InChI Key: GSTPMGXNIQLCGP-XOUWFVAVSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₄₈H₈₀O₂
• Molecular Weight: 689.10 g/mol
• Exact Mass: 688.61583179 g/mol
• Topological Polar Surface Area (TPSA): 26.30 Ų
• XlogP: 16.50

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	97.61%	96.09%
CHEMBL3060	Q9Y345	Glycine transporter 2	96.99%	99.17%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	96.85%	91.11%
CHEMBL221	P23219	Cyclooxygenase-1	96.68%	90.17%
CHEMBL2581	P07339	Cathepsin D	96.64%	98.95%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	96.05%	94.45%
CHEMBL335	P18031	Protein-tyrosine phosphatase 1B	92.83%	95.17%
CHEMBL5255	O00206	Toll-like receptor 4	92.72%	92.50%
CHEMBL3137262	O60341	LSD1/CoREST complex	90.86%	97.09%
CHEMBL253	P34972	Cannabinoid CB2 receptor	90.68%	97.25%
CHEMBL4026	P40763	Signal transducer and activator of transcription 3	89.72%	82.69%
CHEMBL4227	P25090	Lipoxin A4 receptor	88.52%	100.00%
CHEMBL5608	Q16288	NT-3 growth factor receptor	88.05%	95.89%
CHEMBL5043	Q6P179	Endoplasmic reticulum aminopeptidase 2	87.49%	91.81%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	86.76%	95.56%
CHEMBL2111367	P27986	PI3-kinase p110-alpha/p85-alpha	86.50%	94.33%
CHEMBL2274	Q9H228	Sphingosine 1-phosphate receptor Edg-8	86.33%	100.00%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	85.34%	92.62%
CHEMBL4657	Q6V1X1	Dipeptidyl peptidase VIII	83.15%	97.21%
CHEMBL4769	O95749	Geranylgeranyl pyrophosphate synthetase	82.06%	92.08%
CHEMBL1907600	Q00535	Cyclin-dependent kinase 5/CDK5 activator 1	81.61%	93.03%
CHEMBL299	P17252	Protein kinase C alpha	81.38%	98.03%
CHEMBL1994	P08235	Mineralocorticoid receptor	81.14%	100.00%
CHEMBL3807	P17706	T-cell protein-tyrosine phosphatase	81.06%	93.00%
CHEMBL3430907	Q96GD4	Aurora kinase B/Inner centromere protein	80.64%	97.50%
CHEMBL4224	P49759	Dual specificty protein kinase CLK1	80.36%	85.30%

Plants that contains it

• Apium graveolens

Cross-Links

• PubChem: 21159076
• LOTUS: LTS0155065
• wikiData: Q105017755