CID 163188113

Details

• Internal ID: 268063a3-b17a-46bc-8a74-0563b30bea51
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Terpene lactones > Sesquiterpene lactones > Germacranolides and derivatives
• SMILES (Canonical): CC1=CC2C(=C(C(=O)O2)COC(=O)C)C(CC(=C=CC1)C)OC(=O)C
• SMILES (Isomeric): C/C/1=C/[C@@H]2C(=C(C(=O)O2)COC(=O)C)[C@@H](CC(=C=CC1)C)OC(=O)C
• InChI: InChI=1S/C19H22O6/c1-11-6-5-7-12(2)9-17-18(16(8-11)24-14(4)21)15(19(22)25-17)10-23-13(3)20/h5,9,16-17H,7-8,10H2,1-4H3/b12-9-/t6?,16-,17-/m1/s1
• InChI Key: ILGAJWKWEBJQAQ-AYAAJPIVSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₉H₂₂O₆
• Molecular Weight: 346.40 g/mol
• Exact Mass: 346.14163842 g/mol
• Topological Polar Surface Area (TPSA): 78.90 Ų
• XlogP: 0.60

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	96.04%	96.09%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	95.63%	85.14%
CHEMBL253	P34972	Cannabinoid CB2 receptor	94.19%	97.25%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	93.43%	91.11%
CHEMBL2581	P07339	Cathepsin D	93.27%	98.95%
CHEMBL1293249	Q13887	Kruppel-like factor 5	86.96%	86.33%
CHEMBL1806	P11388	DNA topoisomerase II alpha	84.62%	89.00%
CHEMBL3401	O75469	Pregnane X receptor	84.00%	94.73%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	83.86%	95.56%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	83.64%	99.23%
CHEMBL3060	Q9Y345	Glycine transporter 2	82.34%	99.17%

Plants that contains it

• Lepidaploa cotoneaster

Cross-Links

• PubChem: 163188113
• LOTUS: LTS0212117
• wikiData: Q105115177