Clausindine

Details

• Internal ID: c977943d-0862-4c99-b76e-8ec62a7fe301
• Taxonomy: Phenylpropanoids and polyketides > Coumarins and derivatives > Furanocoumarins > Psoralens
• IUPAC Name: 6-(2,2-dimethylcyclopropyl)furo[3,2-g]chromen-7-one
• SMILES (Canonical): CC1(CC1C2=CC3=C(C=C4C(=C3)C=CO4)OC2=O)C
• SMILES (Isomeric): CC1(CC1C2=CC3=C(C=C4C(=C3)C=CO4)OC2=O)C
• InChI: InChI=1S/C16H14O3/c1-16(2)8-12(16)11-6-10-5-9-3-4-18-13(9)7-14(10)19-15(11)17/h3-7,12H,8H2,1-2H3
• InChI Key: IXLICOBIKMGSAV-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₆H₁₄O₃
• Molecular Weight: 254.28 g/mol
• Exact Mass: 254.094294304 g/mol
• Topological Polar Surface Area (TPSA): 39.40 Ų
• XlogP: 3.90

Synonyms

• 50886-70-9
• 6-(2,2-dimethylcyclopropyl)furo[3,2-g]chromen-7-one
• Rutolide
• DTXSID60965126
• 6-(2,2-Dimethylcyclopropyl)-7H-furo[3,2-g][1]benzopyran-7-one
• 7H-Furo(3,2-g)(1)benzopyran-7-one, 6-(2,2-dimethylcyclopropyl)-

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	97.66%	91.11%
CHEMBL2581	P07339	Cathepsin D	91.64%	98.95%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	88.93%	85.14%
CHEMBL3137262	O60341	LSD1/CoREST complex	86.92%	97.09%
CHEMBL1293249	Q13887	Kruppel-like factor 5	86.33%	86.33%
CHEMBL1806	P11388	DNA topoisomerase II alpha	85.20%	89.00%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	84.68%	95.56%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	83.36%	90.71%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	82.59%	99.23%

Plants that contains it

• Ruta chalepensis
• Ruta graveolens
• Ruta montana

Cross-Links

• PubChem: 170935
• LOTUS: LTS0138115
• wikiData: Q82947306