Sequoiatone D

Details

• Internal ID: 2e99e5f0-455b-4dcf-b313-7044d4ed3be4
• Taxonomy: Lipids and lipid-like molecules > Fatty Acyls > Fatty alcohols
• IUPAC Name: methyl (6E,7R)-7-hydroxy-6-[(3S)-9-hydroxy-3-methyl-2-oxononylidene]-3,7-dimethylcyclopenta[c]pyran-5-carboxylate
• SMILES (Canonical): CC1=CC2=C(C(=CC(=O)C(C)CCCCCCO)C(C2=CO1)(C)O)C(=O)OC
• SMILES (Isomeric): CC1=CC2=C(/C(=C\C(=O)[C@@H](C)CCCCCCO)/[C@@](C2=CO1)(C)O)C(=O)OC
• InChI: InChI=1S/C22H30O6/c1-14(9-7-5-6-8-10-23)19(24)12-17-20(21(25)27-4)16-11-15(2)28-13-18(16)22(17,3)26/h11-14,23,26H,5-10H2,1-4H3/b17-12+/t14-,22+/m0/s1
• InChI Key: WGHKHGDABDZHGB-JVEVTSHPSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₂₂H₃₀O₆
• Molecular Weight: 390.50 g/mol
• Exact Mass: 390.20423867 g/mol
• Topological Polar Surface Area (TPSA): 93.10 Ų
• XlogP: 1.50

Synonyms

• CHEMBL495443
• methyl (6E,7R)-7-hydroxy-6-[(3S)-9-hydroxy-3-methyl-2-oxononylidene]-3,7-dimethylcyclopenta[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
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	97.70%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	96.60%	96.09%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	94.47%	94.45%
CHEMBL2581	P07339	Cathepsin D	92.54%	98.95%
CHEMBL3060	Q9Y345	Glycine transporter 2	89.39%	99.17%
CHEMBL2885	P07451	Carbonic anhydrase III	88.38%	87.45%
CHEMBL3401	O75469	Pregnane X receptor	87.46%	94.73%
CHEMBL4016	P42262	Glutamate receptor ionotropic, AMPA 2	87.12%	86.92%
CHEMBL1293249	Q13887	Kruppel-like factor 5	85.81%	86.33%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	84.95%	96.00%
CHEMBL2996	Q05655	Protein kinase C delta	82.59%	97.79%
CHEMBL2007	P16234	Platelet-derived growth factor receptor alpha	82.39%	91.07%
CHEMBL2111367	P27986	PI3-kinase p110-alpha/p85-alpha	82.12%	94.33%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	81.41%	95.50%
CHEMBL1907602	P06493	Cyclin-dependent kinase 1/cyclin B1	81.35%	91.24%
CHEMBL5163	Q9NY46	Sodium channel protein type III alpha subunit	81.03%	96.90%
CHEMBL3892	Q99500	Sphingosine 1-phosphate receptor Edg-3	80.87%	97.29%
CHEMBL340	P08684	Cytochrome P450 3A4	80.27%	91.19%

Plants that contains it

• Sequoia sempervirens

Cross-Links

• PubChem: 10883657
• LOTUS: LTS0096442
• wikiData: Q105304489