[(1R,2R,4aS,6S,7R,8aR)-6-hydroxy-1,8a-dimethyl-5-oxo-7-prop-1-en-2-yl-1,2,3,4,4a,6,7,8-octahydronaphthalen-2-yl] (2E,4E,6E)-5-methyldodeca-2,4,6-trienoate

Details

• Internal ID: 18a1a0cf-cbb0-454f-85cd-721e28b1fc5d
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids > Eremophilane, 8,9-secoeremophilane and furoeremophilane sesquiterpenoids
• IUPAC Name: [(1R,2R,4aS,6S,7R,8aR)-6-hydroxy-1,8a-dimethyl-5-oxo-7-prop-1-en-2-yl-1,2,3,4,4a,6,7,8-octahydronaphthalen-2-yl] (2E,4E,6E)-5-methyldodeca-2,4,6-trienoate
• SMILES (Canonical): CCCCCC=CC(=CC=CC(=O)OC1CCC2C(=O)C(C(CC2(C1C)C)C(=C)C)O)C
• SMILES (Isomeric): CCCCC/C=C/C(=C/C=C/C(=O)O[C@@H]1CC[C@@H]2C(=O)[C@H]([C@H](C[C@@]2([C@H]1C)C)C(=C)C)O)/C
• InChI: InChI=1S/C28H42O4/c1-7-8-9-10-11-13-20(4)14-12-15-25(29)32-24-17-16-23-27(31)26(30)22(19(2)3)18-28(23,6)21(24)5/h11-15,21-24,26,30H,2,7-10,16-18H2,1,3-6H3/b13-11+,15-12+,20-14+/t21-,22+,23+,24+,26-,28+/m0/s1
• InChI Key: GRKMYOFGMGYHPG-QPQNOUQHSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₈H₄₂O₄
• Molecular Weight: 442.60 g/mol
• Exact Mass: 442.30830982 g/mol
• Topological Polar Surface Area (TPSA): 63.60 Ų
• XlogP: 7.70

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	97.27%	91.11%
CHEMBL221	P23219	Cyclooxygenase-1	96.16%	90.17%
CHEMBL2581	P07339	Cathepsin D	95.97%	98.95%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	95.66%	96.09%
CHEMBL3060	Q9Y345	Glycine transporter 2	93.67%	99.17%
CHEMBL2274	Q9H228	Sphingosine 1-phosphate receptor Edg-8	90.18%	100.00%
CHEMBL340	P08684	Cytochrome P450 3A4	87.33%	91.19%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	86.89%	95.56%
CHEMBL253	P34972	Cannabinoid CB2 receptor	86.27%	97.25%
CHEMBL2111367	P27986	PI3-kinase p110-alpha/p85-alpha	85.74%	94.33%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	85.27%	94.45%
CHEMBL299	P17252	Protein kinase C alpha	85.10%	98.03%
CHEMBL1293267	Q9HC97	G-protein coupled receptor 35	84.85%	89.34%
CHEMBL1293249	Q13887	Kruppel-like factor 5	84.69%	86.33%
CHEMBL1902	P62942	FK506-binding protein 1A	84.30%	97.05%
CHEMBL2061	P19793	Retinoid X receptor alpha	83.85%	91.67%
CHEMBL1806	P11388	DNA topoisomerase II alpha	83.72%	89.00%
CHEMBL5608	Q16288	NT-3 growth factor receptor	82.48%	95.89%
CHEMBL4481	P35228	Nitric oxide synthase, inducible	82.41%	94.80%
CHEMBL4303	P08238	Heat shock protein HSP 90-beta	82.37%	96.77%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	82.06%	95.89%
CHEMBL3130	O00329	PI3-kinase p110-delta subunit	81.64%	96.47%
CHEMBL3137262	O60341	LSD1/CoREST complex	80.75%	97.09%
CHEMBL4187	Q99250	Sodium channel protein type II alpha subunit	80.10%	95.50%

Plants that contains it

• Senecio speciosus

Cross-Links

• PubChem: 162991232
• LOTUS: LTS0102965
• wikiData: Q105016131