Clearanol C

Details

• Internal ID: a5301f6a-7bb1-4559-a012-a086c84260fc
• Taxonomy: Organoheterocyclic compounds > Benzopyrans > 2-benzopyrans
• IUPAC Name: (4S)-8-hydroxy-6-methoxy-4,5-dimethyl-3-methylidene-4H-isochromen-1-one
• SMILES (Canonical): CC1C(=C)OC(=O)C2=C1C(=C(C=C2O)OC)C
• SMILES (Isomeric): C[C@@H]1C(=C)OC(=O)C2=C1C(=C(C=C2O)OC)C
• InChI: InChI=1S/C13H14O4/c1-6-8(3)17-13(15)12-9(14)5-10(16-4)7(2)11(6)12/h5-6,14H,3H2,1-2,4H3/t6-/m1/s1
• InChI Key: CIGSWLXZMSXAAE-ZCFIWIBFSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₃H₁₄O₄
• Molecular Weight: 234.25 g/mol
• Exact Mass: 234.08920892 g/mol
• Topological Polar Surface Area (TPSA): 55.80 Ų
• XlogP: 3.10

Synonyms

• 1384260-56-3
• orb1990927
• CHEBI:201357
• DTXSID901349345
• AKOS040735912
• (s)-8-hydroxy6-methoxy-4,5-dimethyl-3-methylene-isochromen-1one
• (4S)-8-hydroxy-6-methoxy-4,5-dimethyl-3-methylidene-4H-isochromen-1-one

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	95.13%	91.11%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	95.08%	95.56%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	91.83%	94.00%
CHEMBL1293249	Q13887	Kruppel-like factor 5	89.58%	86.33%
CHEMBL2581	P07339	Cathepsin D	89.49%	98.95%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	87.51%	99.23%
CHEMBL1806	P11388	DNA topoisomerase II alpha	85.94%	89.00%
CHEMBL2535	P11166	Glucose transporter	83.17%	98.75%
CHEMBL241	Q14432	Phosphodiesterase 3A	80.99%	92.94%
CHEMBL3192	Q9BY41	Histone deacetylase 8	80.75%	93.99%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 101540450
• LOTUS: LTS0084483
• wikiData: Q77310206