(E)-5-[(3aR,4S,5R,7aR)-2-formyl-1,4,5,7a-tetramethyl-3a,5,6,7-tetrahydro-3H-inden-4-yl]-3-methylpent-2-enoic acid

Details

• Internal ID: 175b73c8-1751-4be9-973b-8eb63190027d
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Monoterpenoids > Iridoids and derivatives
• IUPAC Name: (E)-5-[(3aR,4S,5R,7aR)-2-formyl-1,4,5,7a-tetramethyl-3a,5,6,7-tetrahydro-3H-inden-4-yl]-3-methylpent-2-enoic acid
• SMILES (Canonical): CC1CCC2(C(C1(C)CCC(=CC(=O)O)C)CC(=C2C)C=O)C
• SMILES (Isomeric): C[C@@H]1CC[C@@]2([C@@H]([C@@]1(C)CC/C(=C/C(=O)O)/C)CC(=C2C)C=O)C
• InChI: InChI=1S/C20H30O3/c1-13(10-18(22)23)6-8-19(4)14(2)7-9-20(5)15(3)16(12-21)11-17(19)20/h10,12,14,17H,6-9,11H2,1-5H3,(H,22,23)/b13-10+/t14-,17-,19+,20+/m1/s1
• InChI Key: JIKPDGHCTOSDJA-OHGCEXCKSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₀H₃₀O₃
• Molecular Weight: 318.40 g/mol
• Exact Mass: 318.21949481 g/mol
• Topological Polar Surface Area (TPSA): 54.40 Ų
• XlogP: 4.80

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
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	92.80%	96.09%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	89.56%	95.56%
CHEMBL2581	P07339	Cathepsin D	85.91%	98.95%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	84.61%	91.11%
CHEMBL233	P35372	Mu opioid receptor	83.52%	97.93%
CHEMBL253	P34972	Cannabinoid CB2 receptor	83.42%	97.25%
CHEMBL1994	P08235	Mineralocorticoid receptor	82.42%	100.00%
CHEMBL2061	P19793	Retinoid X receptor alpha	81.13%	91.67%
CHEMBL4187	Q99250	Sodium channel protein type II alpha subunit	80.39%	95.50%

Plants that contains it

• Solidago altissima

Cross-Links

• PubChem: 101285195
• LOTUS: LTS0110676
• wikiData: Q105129145