Sequoiatone C

Details

• Internal ID: 4ad4daf4-cf6d-4577-b751-731f4aac16d9
• Taxonomy: Organoheterocyclic compounds > Pyrans
• IUPAC Name: methyl (6E,7R)-7-hydroxy-1,7-dimethyl-6-[(3S)-3-methyl-2-oxononylidene]cyclopenta[c]pyran-5-carboxylate
• SMILES (Canonical): CCCCCCC(C)C(=O)C=C1C(=C2C=COC(=C2C1(C)O)C)C(=O)OC
• SMILES (Isomeric): CCCCCC[C@H](C)C(=O)/C=C/1\C(=C2C=COC(=C2[C@]1(C)O)C)C(=O)OC
• InChI: InChI=1S/C22H30O5/c1-6-7-8-9-10-14(2)18(23)13-17-19(21(24)26-5)16-11-12-27-15(3)20(16)22(17,4)25/h11-14,25H,6-10H2,1-5H3/b17-13+/t14-,22+/m0/s1
• InChI Key: DYUPDLYFDGWNBP-TVXHFNGESA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₂₂H₃₀O₅
• Molecular Weight: 374.50 g/mol
• Exact Mass: 374.20932405 g/mol
• Topological Polar Surface Area (TPSA): 72.80 Ų
• XlogP: 3.10

Synonyms

• CHEMBL495442
• methyl (6E,7R)-7-hydroxy-1,7-dimethyl-6-[(3S)-3-methyl-2-oxononylidene]cyclopenta[c]pyran-5-carboxylate

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
CHEMBL230	P35354	Cyclooxygenase-2	97.10%	89.63%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	95.87%	91.11%
CHEMBL2581	P07339	Cathepsin D	94.95%	98.95%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	94.25%	96.09%
CHEMBL3060	Q9Y345	Glycine transporter 2	92.86%	99.17%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	92.76%	94.45%
CHEMBL3401	O75469	Pregnane X receptor	91.15%	94.73%
CHEMBL3359	P21462	Formyl peptide receptor 1	90.90%	93.56%
CHEMBL3892	Q99500	Sphingosine 1-phosphate receptor Edg-3	89.30%	97.29%
CHEMBL2996	Q05655	Protein kinase C delta	88.72%	97.79%
CHEMBL2955	O95136	Sphingosine 1-phosphate receptor Edg-5	88.43%	92.86%
CHEMBL4227	P25090	Lipoxin A4 receptor	86.57%	100.00%
CHEMBL1907602	P06493	Cyclin-dependent kinase 1/cyclin B1	84.32%	91.24%
CHEMBL2885	P07451	Carbonic anhydrase III	83.62%	87.45%
CHEMBL1293249	Q13887	Kruppel-like factor 5	83.35%	86.33%
CHEMBL5163	Q9NY46	Sodium channel protein type III alpha subunit	82.87%	96.90%
CHEMBL2111367	P27986	PI3-kinase p110-alpha/p85-alpha	82.33%	94.33%
CHEMBL4072	P07858	Cathepsin B	82.26%	93.67%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	81.61%	96.00%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	81.58%	95.50%
CHEMBL2274	Q9H228	Sphingosine 1-phosphate receptor Edg-8	80.53%	100.00%

Plants that contains it

• Sequoia sempervirens

Cross-Links

• PubChem: 10915738
• LOTUS: LTS0260665
• wikiData: Q77502504