Kolanone

Details

• Internal ID: 4d371e48-1643-4183-b6c3-a4fe865c8d6d
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Monoterpenoids > Aromatic monoterpenoids
• IUPAC Name: (2R,6E)-2-[(2E)-3,7-dimethylocta-2,6-dienyl]-5-hydroxy-6-[hydroxy(phenyl)methylidene]-2,4-bis(3-methylbut-2-enyl)cyclohex-4-ene-1,3-dione
• InChI: InChI=1S/C33H42O4/c1-22(2)12-11-13-25(7)19-21-33(20-18-24(5)6)31(36)27(17-16-23(3)4)30(35)28(32(33)37)29(34)26-14-9-8-10-15-26/h8-10,12,14-16,18-19,34-35H,11,13,17,20-21H2,1-7H3/b25-19+,29-28+/t33-/m1/s1
• InChI Key: CXUWMKJZOJXGIU-VFJUAXEESA-N
• Popularity: 3 references in papers

Physical and Chemical Properties

• Molecular Formula: C₃₃H₄₂O₄
• Molecular Weight: 502.70 g/mol
• Exact Mass: 502.30830982 g/mol
• Topological Polar Surface Area (TPSA): 74.60 Ų
• XlogP: 9.20

Synonyms

• CHEBI:6144
• C09948
• (2R,6E)-2-[(2E)-3,7-dimethylocta-2,6-dienyl]-5-hydroxy-6-[hydroxy(phenyl)methylidene]-2,4-bis(3-methylbut-2-enyl)cyclohex-4-ene-1,3-dione

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
CHEMBL2581	P07339	Cathepsin D	96.48%	98.95%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	95.80%	91.11%
CHEMBL221	P23219	Cyclooxygenase-1	93.92%	90.17%
CHEMBL1293249	Q13887	Kruppel-like factor 5	92.47%	86.33%
CHEMBL4040	P28482	MAP kinase ERK2	92.06%	83.82%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	90.68%	95.56%
CHEMBL4769	O95749	Geranylgeranyl pyrophosphate synthetase	89.74%	92.08%
CHEMBL3401	O75469	Pregnane X receptor	89.48%	94.73%
CHEMBL2035	P08912	Muscarinic acetylcholine receptor M5	89.10%	94.62%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	84.43%	99.23%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	81.59%	95.50%

Plants that contains it

• Garcinia kola

Cross-Links

• PubChem: 11953940
• LOTUS: LTS0073738
• wikiData: Q104972144