chlorantene F

Details

• Internal ID: 7e941d3d-af74-4186-8f04-f8fd9ecc135e
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Monoterpenoids > Aromatic monoterpenoids
• IUPAC Name: (5S,6S)-6-ethenyl-3,6-dimethyl-5-prop-1-en-2-yl-5H-1-benzofuran-4,7-dione
• SMILES (Canonical): CC1=COC2=C1C(=O)C(C(C2=O)(C)C=C)C(=C)C
• SMILES (Isomeric): CC1=COC2=C1C(=O)[C@H]([C@](C2=O)(C)C=C)C(=C)C
• InChI: InChI=1S/C15H16O3/c1-6-15(5)11(8(2)3)12(16)10-9(4)7-18-13(10)14(15)17/h6-7,11H,1-2H2,3-5H3/t11-,15+/m1/s1
• InChI Key: RLWUPZZWFFGPKU-ABAIWWIYSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₁₅H₁₆O₃
• Molecular Weight: 244.28 g/mol
• Exact Mass: 244.109944368 g/mol
• Topological Polar Surface Area (TPSA): 47.30 Ų
• XlogP: 3.50

Synonyms

• CHEMBL457444

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	96.82%	91.11%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	96.05%	94.45%
CHEMBL3401	O75469	Pregnane X receptor	90.88%	94.73%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	90.57%	95.56%
CHEMBL1806	P11388	DNA topoisomerase II alpha	89.80%	89.00%
CHEMBL2581	P07339	Cathepsin D	85.24%	98.95%
CHEMBL1951	P21397	Monoamine oxidase A	83.32%	91.49%
CHEMBL1293249	Q13887	Kruppel-like factor 5	81.27%	86.33%

Plants that contains it

• Chloranthus serratus

Cross-Links

• PubChem: 25147592
• LOTUS: LTS0186047
• wikiData: Q105240571