11-Hydroxy-4,8-dimethyl-12-methylidenetetracyclo[9.2.2.01,9.03,8]pentadecane-2,4-dicarboxylic acid

Details

• Internal ID: f581eb2e-8657-423e-894d-51edd2c00713
• Taxonomy: Organic acids and derivatives > Carboxylic acids and derivatives > Dicarboxylic acids and derivatives
• IUPAC Name: 11-hydroxy-4,8-dimethyl-12-methylidenetetracyclo[9.2.2.01,9.03,8]pentadecane-2,4-dicarboxylic acid
• SMILES (Canonical): CC12CCCC(C1C(C34C2CC(CC3)(C(=C)C4)O)C(=O)O)(C)C(=O)O
• SMILES (Isomeric): CC12CCCC(C1C(C34C2CC(CC3)(C(=C)C4)O)C(=O)O)(C)C(=O)O
• InChI: InChI=1S/C20H28O5/c1-11-9-19-7-8-20(11,25)10-12(19)17(2)5-4-6-18(3,16(23)24)14(17)13(19)15(21)22/h12-14,25H,1,4-10H2,2-3H3,(H,21,22)(H,23,24)
• InChI Key: HXWVTJWDIUTHPK-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₀H₂₈O₅
• Molecular Weight: 348.40 g/mol
• Exact Mass: 348.19367399 g/mol
• Topological Polar Surface Area (TPSA): 94.80 Ų
• XlogP: 2.20

Synonyms

There are no found synonyms.

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
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	94.62%	94.45%
CHEMBL253	P34972	Cannabinoid CB2 receptor	90.16%	97.25%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	88.22%	96.09%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	88.21%	95.56%
CHEMBL4227	P25090	Lipoxin A4 receptor	85.79%	100.00%
CHEMBL4187	Q99250	Sodium channel protein type II alpha subunit	81.25%	95.50%
CHEMBL4685	P14902	Indoleamine 2,3-dioxygenase	80.69%	96.38%

Plants that contains it

• Zea mays

Cross-Links

• PubChem: 162975449
• LOTUS: LTS0044152
• wikiData: Q105035182