CID 162977223

Details

• Internal ID: 2144e713-1cc6-4f05-a7fb-1b2ff843700c
• Taxonomy: Organoheterocyclic compounds > Lactones > Gamma butyrolactones
• SMILES (Canonical): CC1CC2(C(CC(C3(C2=C)CO3)OC(=O)C)C(=O)C14CC(OC4=O)C5=COC=C5)O
• SMILES (Isomeric): CC1CC2(C(CC(C3(C2=C)CO3)OC(=O)C)C(=O)C14CC(OC4=O)C5=COC=C5)O
• InChI: InChI=1S/C22H24O8/c1-11-7-21(26)12(2)22(10-28-22)17(29-13(3)23)6-15(21)18(24)20(11)8-16(30-19(20)25)14-4-5-27-9-14/h4-5,9,11,15-17,26H,2,6-8,10H2,1,3H3
• InChI Key: RDGPPDMUUVUTHY-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₂H₂₄O₈
• Molecular Weight: 416.40 g/mol
• Exact Mass: 416.14711772 g/mol
• Topological Polar Surface Area (TPSA): 116.00 Ų
• XlogP: 0.30

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
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	95.93%	85.14%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	94.50%	96.09%
CHEMBL3137262	O60341	LSD1/CoREST complex	92.94%	97.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	92.24%	91.11%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	91.80%	94.45%
CHEMBL1806	P11388	DNA topoisomerase II alpha	90.01%	89.00%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	87.58%	99.23%
CHEMBL1293249	Q13887	Kruppel-like factor 5	86.69%	86.33%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	85.50%	94.00%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	85.15%	95.56%
CHEMBL340	P08684	Cytochrome P450 3A4	83.55%	91.19%
CHEMBL221	P23219	Cyclooxygenase-1	82.66%	90.17%
CHEMBL3807	P17706	T-cell protein-tyrosine phosphatase	82.11%	93.00%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	81.24%	95.50%
CHEMBL1994	P08235	Mineralocorticoid receptor	81.10%	100.00%

Plants that contains it

• Agastache foeniculum
• Brassica oleracea
• Capsicum annuum
• Celastrus orbiculatus
• Diospyros kaki
• Equisetum sylvaticum
• Eschscholzia californica
• Ginkgo biloba
• Hemerocallis fulva var. angustifolia
• Hibiscus syriacus
• Metasequoia glyptostroboides
• Pittosporum tobira
• Rosa rugosa
• Teucrium brevifolium
• Vitis vinifera

Cross-Links

• PubChem: 162977223
• LOTUS: LTS0227522
• wikiData: Q104252268