2,5,8a-Trimethyl-5-(4-methylpent-3-enyl)-1,4,4a,6,7,8-hexahydronaphthalene-1-carboxylic acid

Details

• Internal ID: a0188769-a5e9-4448-a9a5-f7daa86adab8
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Diterpenoids
• IUPAC Name: 2,5,8a-trimethyl-5-(4-methylpent-3-enyl)-1,4,4a,6,7,8-hexahydronaphthalene-1-carboxylic acid
• SMILES (Canonical): CC1=CCC2C(CCCC2(C1C(=O)O)C)(C)CCC=C(C)C
• SMILES (Isomeric): CC1=CCC2C(CCCC2(C1C(=O)O)C)(C)CCC=C(C)C
• InChI: InChI=1S/C20H32O2/c1-14(2)8-6-11-19(4)12-7-13-20(5)16(19)10-9-15(3)17(20)18(21)22/h8-9,16-17H,6-7,10-13H2,1-5H3,(H,21,22)
• InChI Key: QGHNRKUCTPXYDU-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₀H₃₂O₂
• Molecular Weight: 304.50 g/mol
• Exact Mass: 304.240230259 g/mol
• Topological Polar Surface Area (TPSA): 37.30 Ų
• XlogP: 6.00

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
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	94.60%	91.11%
CHEMBL2581	P07339	Cathepsin D	92.25%	98.95%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	90.39%	95.56%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	89.00%	96.09%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	87.20%	95.50%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	86.89%	94.45%
CHEMBL221	P23219	Cyclooxygenase-1	84.73%	90.17%
CHEMBL1293249	Q13887	Kruppel-like factor 5	84.48%	86.33%
CHEMBL3359	P21462	Formyl peptide receptor 1	81.94%	93.56%
CHEMBL3807	P17706	T-cell protein-tyrosine phosphatase	81.80%	93.00%
CHEMBL5028	O14672	ADAM10	81.30%	97.50%

Plants that contains it

• Pellia epiphylla

Cross-Links

• PubChem: 162870381
• LOTUS: LTS0071731
• wikiData: Q105220050