5-(5-Acetyloxy-3-methylpentyl)-5,6,8a-trimethyl-3,4,4a,6,7,8-hexahydronaphthalene-1-carboxylic acid

Details

• Internal ID: ad62dccc-e236-40ee-8a06-b401a7dacf58
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Diterpenoids > Colensane and clerodane diterpenoids
• IUPAC Name: 5-(5-acetyloxy-3-methylpentyl)-5,6,8a-trimethyl-3,4,4a,6,7,8-hexahydronaphthalene-1-carboxylic acid
• SMILES (Canonical): CC1CCC2(C(C1(C)CCC(C)CCOC(=O)C)CCC=C2C(=O)O)C
• SMILES (Isomeric): CC1CCC2(C(C1(C)CCC(C)CCOC(=O)C)CCC=C2C(=O)O)C
• InChI: InChI=1S/C22H36O4/c1-15(11-14-26-17(3)23)9-12-21(4)16(2)10-13-22(5)18(20(24)25)7-6-8-19(21)22/h7,15-16,19H,6,8-14H2,1-5H3,(H,24,25)
• InChI Key: HKAHDRQYQYSVMM-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₂H₃₆O₄
• Molecular Weight: 364.50 g/mol
• Exact Mass: 364.26135963 g/mol
• Topological Polar Surface Area (TPSA): 63.60 Ų
• XlogP: 6.20

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
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	97.93%	96.09%
CHEMBL253	P34972	Cannabinoid CB2 receptor	97.79%	97.25%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	95.06%	94.45%
CHEMBL2035	P08912	Muscarinic acetylcholine receptor M5	93.03%	94.62%
CHEMBL2581	P07339	Cathepsin D	92.89%	98.95%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	89.99%	91.11%
CHEMBL3137262	O60341	LSD1/CoREST complex	89.10%	97.09%
CHEMBL3807	P17706	T-cell protein-tyrosine phosphatase	88.33%	93.00%
CHEMBL221	P23219	Cyclooxygenase-1	86.52%	90.17%
CHEMBL340	P08684	Cytochrome P450 3A4	82.11%	91.19%
CHEMBL5028	O14672	ADAM10	80.75%	97.50%

Plants that contains it

• Cistus monspeliensis

Cross-Links

• PubChem: 73812999
• LOTUS: LTS0083164
• wikiData: Q105029562