[(4aR,5R,6R,8aR,9S,9aR)-9-hydroxy-9a-methoxy-3,4a,5-trimethyl-2-oxo-5,6,7,8,8a,9-hexahydro-4H-benzo[f][1]benzofuran-6-yl] (2E,4E,6E)-5-methyldodeca-2,4,6-trienoate

Details

• Internal ID: ee7d50d1-39e7-4353-8e78-c3469259831d
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Terpene lactones
• IUPAC Name: [(4aR,5R,6R,8aR,9S,9aR)-9-hydroxy-9a-methoxy-3,4a,5-trimethyl-2-oxo-5,6,7,8,8a,9-hexahydro-4H-benzo[f][1]benzofuran-6-yl] (2E,4E,6E)-5-methyldodeca-2,4,6-trienoate
• SMILES (Canonical): CCCCCC=CC(=CC=CC(=O)OC1CCC2C(C3(C(=C(C(=O)O3)C)CC2(C1C)C)OC)O)C
• SMILES (Isomeric): CCCCC/C=C/C(=C/C=C/C(=O)O[C@@H]1CC[C@H]2[C@@H]([C@]3(C(=C(C(=O)O3)C)C[C@@]2([C@H]1C)C)OC)O)/C
• InChI: InChI=1S/C29H42O6/c1-7-8-9-10-11-13-19(2)14-12-15-25(30)34-24-17-16-22-26(31)29(33-6)23(20(3)27(32)35-29)18-28(22,5)21(24)4/h11-15,21-22,24,26,31H,7-10,16-18H2,1-6H3/b13-11+,15-12+,19-14+/t21-,22-,24+,26-,28+,29+/m0/s1
• InChI Key: YVTPMJHLTKTSDR-QHLIQOKTSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₉H₄₂O₆
• Molecular Weight: 486.60 g/mol
• Exact Mass: 486.29813906 g/mol
• Topological Polar Surface Area (TPSA): 82.10 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
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	98.86%	91.11%
CHEMBL2581	P07339	Cathepsin D	97.30%	98.95%
CHEMBL221	P23219	Cyclooxygenase-1	95.58%	90.17%
CHEMBL3060	Q9Y345	Glycine transporter 2	94.87%	99.17%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	94.10%	96.09%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	92.76%	95.56%
CHEMBL1293249	Q13887	Kruppel-like factor 5	91.13%	86.33%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	90.98%	94.45%
CHEMBL1806	P11388	DNA topoisomerase II alpha	88.50%	89.00%
CHEMBL3401	O75469	Pregnane X receptor	86.12%	94.73%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	85.84%	95.89%
CHEMBL2274	Q9H228	Sphingosine 1-phosphate receptor Edg-8	84.65%	100.00%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	83.88%	99.23%
CHEMBL3137262	O60341	LSD1/CoREST complex	83.65%	97.09%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	83.44%	96.95%
CHEMBL1902	P62942	FK506-binding protein 1A	83.43%	97.05%
CHEMBL340	P08684	Cytochrome P450 3A4	82.50%	91.19%
CHEMBL241	Q14432	Phosphodiesterase 3A	82.04%	92.94%
CHEMBL3359	P21462	Formyl peptide receptor 1	81.90%	93.56%
CHEMBL4588	P22894	Matrix metalloproteinase 8	81.83%	94.66%
CHEMBL4040	P28482	MAP kinase ERK2	81.37%	83.82%
CHEMBL1966	Q02127	Dihydroorotate dehydrogenase	81.17%	96.09%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	81.11%	96.00%
CHEMBL3130	O00329	PI3-kinase p110-delta subunit	81.06%	96.47%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	80.96%	95.50%
CHEMBL2664	P23526	Adenosylhomocysteinase	80.78%	86.67%
CHEMBL3807	P17706	T-cell protein-tyrosine phosphatase	80.63%	93.00%
CHEMBL3267	P48736	PI3-kinase p110-gamma subunit	80.48%	95.71%
CHEMBL299	P17252	Protein kinase C alpha	80.10%	98.03%

Plants that contains it

• Senecio erubescens

Cross-Links

• PubChem: 162861970
• LOTUS: LTS0099849
• wikiData: Q105365966