(E)-3-[(5S,7S,7aS)-3,7-dimethyl-2,4,5,6,7,7a-hexahydro-1H-inden-5-yl]-2-methylprop-2-enoic acid

Details

• Internal ID: 26e57bad-5b75-4e52-9727-9d772a54295b
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids
• IUPAC Name: (E)-3-[(5S,7S,7aS)-3,7-dimethyl-2,4,5,6,7,7a-hexahydro-1H-inden-5-yl]-2-methylprop-2-enoic acid
• SMILES (Canonical): CC1CC(CC2=C(CCC12)C)C=C(C)C(=O)O
• SMILES (Isomeric): C[C@H]1C[C@@H](CC2=C(CC[C@@H]12)C)/C=C(\C)/C(=O)O
• InChI: InChI=1S/C15H22O2/c1-9-4-5-13-10(2)6-12(8-14(9)13)7-11(3)15(16)17/h7,10,12-13H,4-6,8H2,1-3H3,(H,16,17)/b11-7+/t10-,12+,13-/m0/s1
• InChI Key: KEXOELSKKSEHAC-GQRGDYHCSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₅H₂₂O₂
• Molecular Weight: 234.33 g/mol
• Exact Mass: 234.161979940 g/mol
• Topological Polar Surface Area (TPSA): 37.30 Ų
• XlogP: 3.00

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	90.91%	96.09%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	87.82%	95.56%
CHEMBL340	P08684	Cytochrome P450 3A4	87.29%	91.19%
CHEMBL3137262	O60341	LSD1/CoREST complex	83.67%	97.09%
CHEMBL2581	P07339	Cathepsin D	82.39%	98.95%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	82.08%	91.11%
CHEMBL3807	P17706	T-cell protein-tyrosine phosphatase	81.87%	93.00%
CHEMBL3359	P21462	Formyl peptide receptor 1	81.63%	93.56%
CHEMBL284	P27487	Dipeptidyl peptidase IV	80.94%	95.69%

Plants that contains it

• Valeriana jatamansi

Cross-Links

• PubChem: 163019098
• LOTUS: LTS0134535
• wikiData: Q105140244