(1R,2S,3S,4R,8R,9R,11R)-8-formyl-11-hydroxy-4-methyl-12-methylidenetetracyclo[9.2.2.01,9.03,8]pentadecane-2,4-dicarboxylic acid

Details

• Internal ID: 2afdebd6-d93d-4847-9d92-691cca863899
• Taxonomy: Organic acids and derivatives > Carboxylic acids and derivatives > Dicarboxylic acids and derivatives
• IUPAC Name: (1R,2S,3S,4R,8R,9R,11R)-8-formyl-11-hydroxy-4-methyl-12-methylidenetetracyclo[9.2.2.01,9.03,8]pentadecane-2,4-dicarboxylic acid
• SMILES (Canonical): CC1(CCCC2(C1C(C34C2CC(CC3)(C(=C)C4)O)C(=O)O)C=O)C(=O)O
• SMILES (Isomeric): C[C@]1(CCC[C@@]2([C@@H]1[C@@H]([C@]34[C@H]2C[C@](CC3)(C(=C)C4)O)C(=O)O)C=O)C(=O)O
• InChI: InChI=1S/C20H26O6/c1-11-8-18-6-7-20(11,26)9-12(18)19(10-21)5-3-4-17(2,16(24)25)14(19)13(18)15(22)23/h10,12-14,26H,1,3-9H2,2H3,(H,22,23)(H,24,25)/t12-,13-,14-,17-,18-,19-,20-/m1/s1
• InChI Key: WGYAERWVUYZRAO-DCTHVCBSSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₀H₂₆O₆
• Molecular Weight: 362.40 g/mol
• Exact Mass: 362.17293854 g/mol
• Topological Polar Surface Area (TPSA): 112.00 Ų
• XlogP: 0.70

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	94.06%	94.45%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	92.69%	95.56%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	87.09%	96.09%
CHEMBL4227	P25090	Lipoxin A4 receptor	85.79%	100.00%
CHEMBL4187	Q99250	Sodium channel protein type II alpha subunit	83.31%	95.50%
CHEMBL340	P08684	Cytochrome P450 3A4	82.30%	91.19%
CHEMBL1994	P08235	Mineralocorticoid receptor	81.81%	100.00%

Plants that contains it

• Zea mays

Cross-Links

• PubChem: 163098010
• LOTUS: LTS0133191
• wikiData: Q105305051