Cacalonol

Details

• Internal ID: 06750962-df5d-4e9f-b824-a3a1dd82b6c4
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids > Eremophilane, 8,9-secoeremophilane and furoeremophilane sesquiterpenoids
• IUPAC Name: 4-hydroxy-3,4,5-trimethylbenzo[f][1]benzofuran-9-one
• SMILES (Canonical): CC1=C2C(=CC=C1)C(=O)C3=C(C2(C)O)C(=CO3)C
• SMILES (Isomeric): CC1=C2C(=CC=C1)C(=O)C3=C(C2(C)O)C(=CO3)C
• InChI: InChI=1S/C15H14O3/c1-8-5-4-6-10-11(8)15(3,17)12-9(2)7-18-14(12)13(10)16/h4-7,17H,1-3H3
• InChI Key: OKXRQISDRKEMCB-UHFFFAOYSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₁₅H₁₄O₃
• Molecular Weight: 242.27 g/mol
• Exact Mass: 242.094294304 g/mol
• Topological Polar Surface Area (TPSA): 50.40 Ų
• XlogP: 2.60

Synonyms

• 54707-45-8
• 4-Hydroxy-3,4,5-trimethylnaphtho(2,3-b)furan-9(4H)-one
• Naphtho(2,3-b)furan-9(4H)-one, 4-hydroxy-3,4,5-trimethyl-
• 4-Hydroxy-3,4,5-trimethylnaphtho[2,3-b]furan-9(4H)-one
• DTXSID40970011

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	96.54%	95.56%
CHEMBL2581	P07339	Cathepsin D	95.74%	98.95%
CHEMBL3401	O75469	Pregnane X receptor	94.40%	94.73%
CHEMBL1293249	Q13887	Kruppel-like factor 5	90.06%	86.33%
CHEMBL1806	P11388	DNA topoisomerase II alpha	88.76%	89.00%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	87.60%	99.23%
CHEMBL5409	Q8TDU6	G-protein coupled bile acid receptor 1	82.96%	93.65%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	81.19%	91.11%
CHEMBL3492	P49721	Proteasome Macropain subunit	80.77%	90.24%
CHEMBL1907	P15144	Aminopeptidase N	80.74%	93.31%
CHEMBL2378	P30307	Dual specificity phosphatase Cdc25C	80.74%	96.67%
CHEMBL1951	P21397	Monoamine oxidase A	80.38%	91.49%
CHEMBL1937	Q92769	Histone deacetylase 2	80.36%	94.75%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	80.15%	94.00%

Plants that contains it

• Culcitium canescens
• Jacobaea erucifolia subsp. erucifolia
• Parasenecio auriculatus
• Senecio coronatus
• Trichilia martiana

Cross-Links

• PubChem: 3085072
• LOTUS: LTS0098764
• wikiData: Q82953087