CID 21668218

Details

• Internal ID: d660b8d2-36f9-42ea-84d5-04e7b52b388a
• Taxonomy: Organoheterocyclic compounds > Lactones > Gamma butyrolactones
• SMILES (Canonical): CC1CC(C2(C(C13CC(OC3=O)C4=COC=C4)CCCC25CO5)COC(=O)C)O
• SMILES (Isomeric): C[C@@H]1C[C@@H]([C@@]2([C@@H]([C@@]13C[C@@H](OC3=O)C4=COC=C4)CCC[C@]25CO5)COC(=O)C)O
• InChI: InChI=1S/C22H28O7/c1-13-8-18(24)22(12-27-14(2)23)17(4-3-6-20(22)11-28-20)21(13)9-16(29-19(21)25)15-5-7-26-10-15/h5,7,10,13,16-18,24H,3-4,6,8-9,11-12H2,1-2H3/t13-,16-,17-,18+,20+,21-,22+/m1/s1
• InChI Key: LOZYVHYKXUKJDA-GOORKCOQSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₂H₂₈O₇
• Molecular Weight: 404.50 g/mol
• Exact Mass: 404.18350323 g/mol
• Topological Polar Surface Area (TPSA): 98.50 Ų
• XlogP: 1.70

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
CHEMBL3137262	O60341	LSD1/CoREST complex	96.65%	97.09%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	96.15%	96.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	93.86%	91.11%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	92.68%	94.45%
CHEMBL221	P23219	Cyclooxygenase-1	92.49%	90.17%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	91.21%	85.14%
CHEMBL253	P34972	Cannabinoid CB2 receptor	90.46%	97.25%
CHEMBL1293249	Q13887	Kruppel-like factor 5	88.30%	86.33%
CHEMBL1806	P11388	DNA topoisomerase II alpha	87.18%	89.00%
CHEMBL1994	P08235	Mineralocorticoid receptor	86.68%	100.00%
CHEMBL2581	P07339	Cathepsin D	85.99%	98.95%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	83.99%	94.00%
CHEMBL4481	P35228	Nitric oxide synthase, inducible	82.79%	94.80%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	82.51%	99.23%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	82.12%	95.56%
CHEMBL4051	P13569	Cystic fibrosis transmembrane conductance regulator	80.95%	95.71%
CHEMBL5608	Q16288	NT-3 growth factor receptor	80.61%	95.89%

Plants that contains it

• Teucrium montanum

Cross-Links

• PubChem: 21668218
• LOTUS: LTS0075311
• wikiData: Q105155002