Chaetomugilin J

Details

• Internal ID: b392f5aa-02d5-4cc4-821e-d5a7e60cb9b3
• Taxonomy: Organic oxygen compounds > Organooxygen compounds > Carbonyl compounds > Cyclic ketones > Cyclohexenones
• IUPAC Name: (7S,8S)-5-chloro-7-hydroxy-7-methyl-8-[(E)-3-methyl-2-oxopent-3-enyl]-3-[(E,3S)-3-methylpent-1-enyl]-8H-isochromen-6-one
• SMILES (Canonical): CCC(C)C=CC1=CC2=C(C(=O)C(C(C2=CO1)CC(=O)C(=CC)C)(C)O)Cl
• SMILES (Isomeric): CC[C@H](C)/C=C/C1=CC2=C(C(=O)[C@@]([C@H](C2=CO1)CC(=O)/C(=C/C)/C)(C)O)Cl
• InChI: InChI=1S/C22H27ClO4/c1-6-13(3)8-9-15-10-16-17(12-27-15)18(11-19(24)14(4)7-2)22(5,26)21(25)20(16)23/h7-10,12-13,18,26H,6,11H2,1-5H3/b9-8+,14-7+/t13-,18-,22-/m0/s1
• InChI Key: DIBDMIBWFDRKHK-ODXBHRCKSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₂₂H₂₇ClO₄
• Molecular Weight: 390.90 g/mol
• Exact Mass: 390.1597870 g/mol
• Topological Polar Surface Area (TPSA): 63.60 Ų
• XlogP: 3.70

Synonyms

• (7S,8S)-5-chloro-7-hydroxy-7-methyl-8-[(E)-3-methyl-2-oxopent-3-enyl]-3-[(E,3S)-3-methylpent-1-enyl]-8H-isochromen-6-one
• (7S,8S)-5-chloro-7-hydroxy-7-methyl-8-((E)-3-methyl-2-oxopent-3-enyl)-3-((E,3S)-3-methylpent-1-enyl)-8H-isochromen-6-one
• RefChem:124924
• 1187848-01-6
• CHEMBL3621756
• CHEBI:202949

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	97.67%	91.11%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	97.41%	94.45%
CHEMBL2581	P07339	Cathepsin D	94.63%	98.95%
CHEMBL1293267	Q9HC97	G-protein coupled receptor 35	92.77%	89.34%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	90.27%	95.56%
CHEMBL218	P21554	Cannabinoid CB1 receptor	90.02%	96.61%
CHEMBL4224	P49759	Dual specificty protein kinase CLK1	89.47%	85.30%
CHEMBL3401	O75469	Pregnane X receptor	88.59%	94.73%
CHEMBL253	P34972	Cannabinoid CB2 receptor	88.55%	97.25%
CHEMBL226	P30542	Adenosine A1 receptor	87.72%	95.93%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	85.70%	96.09%
CHEMBL5994	O00574	C-X-C chemokine receptor type 6	84.84%	90.00%
CHEMBL4481	P35228	Nitric oxide synthase, inducible	83.99%	94.80%
CHEMBL1806	P11388	DNA topoisomerase II alpha	83.18%	89.00%
CHEMBL2955	O95136	Sphingosine 1-phosphate receptor Edg-5	81.14%	92.86%
CHEMBL4016	P42262	Glutamate receptor ionotropic, AMPA 2	81.04%	86.92%
CHEMBL4303	P08238	Heat shock protein HSP 90-beta	80.53%	96.77%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 44250065
• LOTUS: LTS0201286
• wikiData: Q77374450