Tetrahydroaplysulphurin-1

Details

• Internal ID: ddd531b1-f3ef-4548-96b4-490f96f98084
• Taxonomy: Organoheterocyclic compounds > Furopyrans
• IUPAC Name: [(1S,3S,4R,9R,12R)-9-methyl-10-oxo-7-[(1S)-1,3,3-trimethylcyclohexyl]-2,11-dioxatricyclo[6.3.1.04,12]dodec-7-en-3-yl] acetate
• SMILES (Canonical): CC1C2=C(CCC3C2C(OC3OC(=O)C)OC1=O)C4(CCCC(C4)(C)C)C
• SMILES (Isomeric): C[C@@H]1C2=C(CC[C@@H]3[C@H]2[C@@H](O[C@H]3OC(=O)C)OC1=O)[C@]4(CCCC(C4)(C)C)C
• InChI: InChI=1S/C22H32O5/c1-12-16-15(22(5)10-6-9-21(3,4)11-22)8-7-14-17(16)20(26-18(12)24)27-19(14)25-13(2)23/h12,14,17,19-20H,6-11H2,1-5H3/t12-,14-,17-,19-,20-,22+/m1/s1
• InChI Key: LYEXPFKXURJWNG-MEYBLWIUSA-N
• Popularity: 3 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₂H₃₂O₅
• Molecular Weight: 376.50 g/mol
• Exact Mass: 376.22497412 g/mol
• Topological Polar Surface Area (TPSA): 61.80 Ų
• XlogP: 4.60

Synonyms

• CHEMBL1077773
• SCHEMBL24859155

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	97.79%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	94.48%	96.09%
CHEMBL4685	P14902	Indoleamine 2,3-dioxygenase	92.39%	96.38%
CHEMBL1806	P11388	DNA topoisomerase II alpha	89.25%	89.00%
CHEMBL1994	P08235	Mineralocorticoid receptor	88.21%	100.00%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	88.06%	94.45%
CHEMBL241	Q14432	Phosphodiesterase 3A	86.55%	92.94%
CHEMBL2581	P07339	Cathepsin D	86.23%	98.95%
CHEMBL5255	O00206	Toll-like receptor 4	85.34%	92.50%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	84.81%	99.23%
CHEMBL3137262	O60341	LSD1/CoREST complex	84.66%	97.09%
CHEMBL340	P08684	Cytochrome P450 3A4	84.09%	91.19%
CHEMBL5608	Q16288	NT-3 growth factor receptor	83.74%	95.89%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	83.14%	95.56%
CHEMBL253	P34972	Cannabinoid CB2 receptor	81.30%	97.25%
CHEMBL3351	Q13085	Acetyl-CoA carboxylase 1	81.05%	93.04%
CHEMBL2007	P16234	Platelet-derived growth factor receptor alpha	80.64%	91.07%

Plants that contains it

• Camellia sinensis

Cross-Links

• PubChem: 23247763
• LOTUS: LTS0091202
• wikiData: Q105327797