Solandelactone E

Details

• Internal ID: 0b49a55a-0ae6-4d4c-86b5-ed094f81dab8
• Taxonomy: Lipids and lipid-like molecules > Fatty Acyls > Fatty alcohols
• IUPAC Name: (2R,4Z)-2-[(1R,2R)-2-[(1S,2E,4S,6Z)-1,4-dihydroxydodeca-2,6-dienyl]cyclopropyl]-2,3,6,7-tetrahydrooxocin-8-one
• SMILES (Canonical): CCCCCC=CCC(C=CC(C1CC1C2CC=CCCC(=O)O2)O)O
• SMILES (Isomeric): CCCCC/C=C\C[C@@H](/C=C/[C@@H]([C@@H]1C[C@H]1[C@H]2C/C=C\CCC(=O)O2)O)O
• InChI: InChI=1S/C22H34O4/c1-2-3-4-5-6-8-11-17(23)14-15-20(24)18-16-19(18)21-12-9-7-10-13-22(25)26-21/h6-9,14-15,17-21,23-24H,2-5,10-13,16H2,1H3/b8-6-,9-7-,15-14+/t17-,18+,19+,20-,21+/m0/s1
• InChI Key: ZMCHHZFBGBLCJE-WCOPOLSCSA-N
• Popularity: 7 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₂H₃₄O₄
• Molecular Weight: 362.50 g/mol
• Exact Mass: 362.24570956 g/mol
• Topological Polar Surface Area (TPSA): 66.80 Ų
• XlogP: 4.30

Synonyms

• (2R,4Z)-2-[(1R,2R)-2-[(1S,2E,4S,6Z)-1,4-dihydroxydodeca-2,6-dienyl]cyclopropyl]-2,3,6,7-tetrahydrooxocin-8-one

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
CHEMBL253	P34972	Cannabinoid CB2 receptor	96.40%	97.25%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	96.26%	91.11%
CHEMBL3060	Q9Y345	Glycine transporter 2	95.84%	99.17%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	93.79%	96.09%
CHEMBL2581	P07339	Cathepsin D	92.48%	98.95%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	92.45%	95.56%
CHEMBL230	P35354	Cyclooxygenase-2	92.29%	89.63%
CHEMBL3137262	O60341	LSD1/CoREST complex	91.51%	97.09%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	87.18%	94.45%
CHEMBL3359	P21462	Formyl peptide receptor 1	87.10%	93.56%
CHEMBL2274	Q9H228	Sphingosine 1-phosphate receptor Edg-8	85.71%	100.00%
CHEMBL3892	Q99500	Sphingosine 1-phosphate receptor Edg-3	83.67%	97.29%
CHEMBL240	Q12809	HERG	83.40%	89.76%
CHEMBL1806	P11388	DNA topoisomerase II alpha	83.36%	89.00%
CHEMBL1907605	P24864	Cyclin-dependent kinase 2/cyclin E1	82.63%	92.88%
CHEMBL3401	O75469	Pregnane X receptor	82.47%	94.73%
CHEMBL4227	P25090	Lipoxin A4 receptor	81.97%	100.00%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	81.56%	99.23%
CHEMBL2265	P23141	Acyl coenzyme A:cholesterol acyltransferase	81.37%	85.94%

Plants that contains it

• Phreatia plantaginifolia

Cross-Links

• PubChem: 16007093
• LOTUS: LTS0071668
• wikiData: Q105379349