Paulitin

Details

• Internal ID: 91964380-d211-435d-b382-98bbac24fa9e
• Taxonomy: Organoheterocyclic compounds > Pyrans > Pyranones and derivatives > Dihydropyranones
• IUPAC Name: (1R,3R,6S,10R,11S)-3,11-dimethyl-7-methylidene-2,9,12-trioxatetracyclo[9.4.0.01,3.06,10]pentadec-14-ene-8,13-dione
• SMILES (Canonical): CC12CCC3C(C4(C1(O2)C=CC(=O)O4)C)OC(=O)C3=C
• SMILES (Isomeric): C[C@@]12CC[C@@H]3[C@H]([C@]4([C@@]1(O2)C=CC(=O)O4)C)OC(=O)C3=C
• InChI: InChI=1S/C15H16O5/c1-8-9-4-6-13(2)15(20-13)7-5-10(16)19-14(15,3)11(9)18-12(8)17/h5,7,9,11H,1,4,6H2,2-3H3/t9-,11+,13+,14-,15+/m0/s1
• InChI Key: BJGUCDBGXVWUIY-KPHXCBFCSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₁₅H₁₆O₅
• Molecular Weight: 276.28 g/mol
• Exact Mass: 276.09977361 g/mol
• Topological Polar Surface Area (TPSA): 65.10 Ų
• XlogP: 1.10

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
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	93.46%	95.56%
CHEMBL3137262	O60341	LSD1/CoREST complex	90.63%	97.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	90.51%	91.11%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	89.28%	99.23%
CHEMBL253	P34972	Cannabinoid CB2 receptor	89.05%	97.25%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	84.64%	97.14%
CHEMBL1806	P11388	DNA topoisomerase II alpha	84.38%	89.00%
CHEMBL3476	O15111	Inhibitor of nuclear factor kappa B kinase alpha subunit	83.43%	95.83%
CHEMBL1907600	Q00535	Cyclin-dependent kinase 5/CDK5 activator 1	83.39%	93.03%
CHEMBL1994	P08235	Mineralocorticoid receptor	82.27%	100.00%
CHEMBL5608	Q16288	NT-3 growth factor receptor	81.40%	95.89%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	80.47%	85.14%

Plants that contains it

• Ambrosia artemisiifolia

Cross-Links

• PubChem: 102059807
• LOTUS: LTS0074453
• wikiData: Q104937090