CID 23757056

Details

• Internal ID: e5df3273-98a3-43b6-b7c0-9f38be874129
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Terpene lactones > Diterpene lactones
• SMILES (Canonical): CC1CC(=O)C2(C(C13CC(OC3=O)C4=COC=C4)CCC(C25CO5)O)COC(=O)C
• SMILES (Isomeric): C[C@@H]1CC(=O)[C@@]2([C@@H]([C@@]13C[C@H](OC3=O)C4=COC=C4)CC[C@@H]([C@]25CO5)O)COC(=O)C
• InChI: InChI=1S/C22H26O8/c1-12-7-18(25)21(10-28-13(2)23)16(3-4-17(24)22(21)11-29-22)20(12)8-15(30-19(20)26)14-5-6-27-9-14/h5-6,9,12,15-17,24H,3-4,7-8,10-11H2,1-2H3/t12-,15+,16-,17+,20-,21+,22-/m1/s1
• InChI Key: LLGQNIJWUPJVIN-PWJGREASSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₂H₂₆O₈
• Molecular Weight: 418.40 g/mol
• Exact Mass: 418.16276778 g/mol
• Topological Polar Surface Area (TPSA): 116.00 Ų
• XlogP: 0.30

Synonyms

• ACon0_000191
• ACon1_000763
• NCGC00169383-01
• BRD-K23227297-001-01-7

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	97.31%	96.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	94.36%	91.11%
CHEMBL3137262	O60341	LSD1/CoREST complex	93.94%	97.09%
CHEMBL221	P23219	Cyclooxygenase-1	92.82%	90.17%
CHEMBL2581	P07339	Cathepsin D	89.95%	98.95%
CHEMBL1293249	Q13887	Kruppel-like factor 5	88.71%	86.33%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	86.15%	94.45%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	85.97%	94.00%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	84.60%	85.14%
CHEMBL1951	P21397	Monoamine oxidase A	83.70%	91.49%
CHEMBL3060	Q9Y345	Glycine transporter 2	83.15%	99.17%
CHEMBL4051	P13569	Cystic fibrosis transmembrane conductance regulator	82.40%	95.71%
CHEMBL1994	P08235	Mineralocorticoid receptor	81.62%	100.00%

Plants that contains it

• Teucrium gracile
• Teucrium lepicephalum
• Teucrium polium

Cross-Links

• PubChem: 23757056
• LOTUS: LTS0190402
• wikiData: Q104401833