[(3E,5S,6E,8S)-1-[(1S,2S,5Z,6R)-2-hydroxy-6-(3-hydroxypropyl)-1,2-dimethyl-5-(1-oxopropan-2-ylidene)cyclohexyl]-4,8,12-trimethyltrideca-3,6,11-trien-5-yl] acetate

Details

• Internal ID: a628cedf-2516-4d5a-8b95-0e4c198276d1
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Sesterterpenoids
• IUPAC Name: [(3E,5S,6E,8S)-1-[(1S,2S,5Z,6R)-2-hydroxy-6-(3-hydroxypropyl)-1,2-dimethyl-5-(1-oxopropan-2-ylidene)cyclohexyl]-4,8,12-trimethyltrideca-3,6,11-trien-5-yl] acetate
• SMILES (Canonical): CC(CCC=C(C)C)C=CC(C(=CCCC1(C(C(=C(C)C=O)CCC1(C)O)CCCO)C)C)OC(=O)C
• SMILES (Isomeric): C[C@@H](CCC=C(C)C)/C=C/[C@@H](/C(=C/CC[C@]1([C@@H](/C(=C(/C)\C=O)/CC[C@]1(C)O)CCCO)C)/C)OC(=O)C
• InChI: InChI=1S/C32H52O5/c1-23(2)12-9-13-24(3)16-17-30(37-27(6)35)25(4)14-10-19-31(7)29(15-11-21-33)28(26(5)22-34)18-20-32(31,8)36/h12,14,16-17,22,24,29-30,33,36H,9-11,13,15,18-21H2,1-8H3/b17-16+,25-14+,28-26-/t24-,29+,30-,31-,32-/m0/s1
• InChI Key: HLWDNSYLWSVZSK-NIPZDKAFSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₃₂H₅₂O₅
• Molecular Weight: 516.80 g/mol
• Exact Mass: 516.38147475 g/mol
• Topological Polar Surface Area (TPSA): 83.80 Ų
• XlogP: 6.30

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
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	97.93%	94.45%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	97.23%	96.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	95.78%	91.11%
CHEMBL2581	P07339	Cathepsin D	95.24%	98.95%
CHEMBL1907602	P06493	Cyclin-dependent kinase 1/cyclin B1	90.96%	91.24%
CHEMBL4005	P42336	PI3-kinase p110-alpha subunit	90.44%	97.47%
CHEMBL3060	Q9Y345	Glycine transporter 2	88.11%	99.17%
CHEMBL3145	P42338	PI3-kinase p110-beta subunit	87.82%	98.75%
CHEMBL4227	P25090	Lipoxin A4 receptor	87.52%	100.00%
CHEMBL2955	O95136	Sphingosine 1-phosphate receptor Edg-5	85.90%	92.86%
CHEMBL3359	P21462	Formyl peptide receptor 1	85.39%	93.56%
CHEMBL1994	P08235	Mineralocorticoid receptor	85.34%	100.00%
CHEMBL4187	Q99250	Sodium channel protein type II alpha subunit	84.97%	95.50%
CHEMBL5163	Q9NY46	Sodium channel protein type III alpha subunit	84.90%	96.90%
CHEMBL253	P34972	Cannabinoid CB2 receptor	84.38%	97.25%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	83.64%	95.56%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	82.79%	95.50%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	82.74%	95.89%
CHEMBL233	P35372	Mu opioid receptor	82.65%	97.93%
CHEMBL5608	Q16288	NT-3 growth factor receptor	81.70%	95.89%
CHEMBL2107	P61073	C-X-C chemokine receptor type 4	81.46%	93.10%
CHEMBL3137262	O60341	LSD1/CoREST complex	80.70%	97.09%
CHEMBL3430907	Q96GD4	Aurora kinase B/Inner centromere protein	80.59%	97.50%
CHEMBL4681	P42330	Aldo-keto-reductase family 1 member C3	80.27%	89.05%
CHEMBL2413	P32246	C-C chemokine receptor type 1	80.11%	89.50%

Plants that contains it

• Iris domestica

Cross-Links

• PubChem: 163185246
• LOTUS: LTS0220414
• wikiData: Q105030343