CID 11719058

Details

• Internal ID: 72078601-e5eb-4f4e-bad7-982c2298d0d1
• Taxonomy: Organoheterocyclic compounds > Lactones > Delta valerolactones
• SMILES (Canonical): CC(=O)OC1CC2(CO2)C3(CCC4(O3)CC(OC4)OC)C56C1C(CCC5)(C(=O)OC6)C
• SMILES (Isomeric): CC(=O)O[C@@H]1C[C@@]2(CO2)[C@]3(CC[C@]4(O3)C[C@@H](OC4)OC)[C@]56[C@@H]1[C@](CCC5)(C(=O)OC6)C
• InChI: InChI=1S/C23H32O8/c1-14(24)30-15-9-22(13-29-22)23(8-7-20(31-23)10-16(26-3)27-11-20)21-6-4-5-19(2,17(15)21)18(25)28-12-21/h15-17H,4-13H2,1-3H3/t15-,16-,17+,19+,20+,21-,22-,23+/m1/s1
• InChI Key: VBXFGTHKNFHIFR-IKWAYKEWSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₂₃H₃₂O₈
• Molecular Weight: 436.50 g/mol
• Exact Mass: 436.20971797 g/mol
• Topological Polar Surface Area (TPSA): 92.80 Ų
• XlogP: 1.30

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
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	97.70%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	95.00%	96.09%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	94.97%	85.14%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	94.91%	94.45%
CHEMBL2581	P07339	Cathepsin D	92.61%	98.95%
CHEMBL3922	P50579	Methionine aminopeptidase 2	91.67%	97.28%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	89.71%	99.23%
CHEMBL4303	P08238	Heat shock protein HSP 90-beta	89.23%	96.77%
CHEMBL340	P08684	Cytochrome P450 3A4	88.19%	91.19%
CHEMBL3137262	O60341	LSD1/CoREST complex	87.01%	97.09%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	85.92%	95.56%
CHEMBL204	P00734	Thrombin	85.42%	96.01%
CHEMBL1293249	Q13887	Kruppel-like factor 5	84.12%	86.33%
CHEMBL4051	P13569	Cystic fibrosis transmembrane conductance regulator	84.01%	95.71%
CHEMBL4026	P40763	Signal transducer and activator of transcription 3	83.16%	82.69%
CHEMBL1994	P08235	Mineralocorticoid receptor	82.71%	100.00%
CHEMBL253	P34972	Cannabinoid CB2 receptor	82.66%	97.25%
CHEMBL2095226	P05556	Integrin alpha-5/beta-1	81.88%	96.39%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	81.18%	97.14%
CHEMBL1806	P11388	DNA topoisomerase II alpha	80.84%	89.00%
CHEMBL259	P32245	Melanocortin receptor 4	80.27%	95.38%
CHEMBL5555	O00767	Acyl-CoA desaturase	80.04%	97.50%

Plants that contains it

• Condea undulata

Cross-Links

• PubChem: 11719058
• LOTUS: LTS0228738
• wikiData: Q105283533