(1R,3aR,8aR)-3a,6-dimethyl-1-prop-1-en-2-yl-2,3,4,7,8,8a-hexahydroazulen-1-ol

Details

• Internal ID: db71e1f1-3eb5-4752-8406-150d706e660a
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids
• IUPAC Name: (1R,3aR,8aR)-3a,6-dimethyl-1-prop-1-en-2-yl-2,3,4,7,8,8a-hexahydroazulen-1-ol
• SMILES (Canonical): CC1=CCC2(CCC(C2CC1)(C(=C)C)O)C
• SMILES (Isomeric): CC1=CC[C@]2(CC[C@@]([C@@H]2CC1)(C(=C)C)O)C
• InChI: InChI=1S/C15H24O/c1-11(2)15(16)10-9-14(4)8-7-12(3)5-6-13(14)15/h7,13,16H,1,5-6,8-10H2,2-4H3/t13-,14+,15+/m1/s1
• InChI Key: LUWBRNPYIXNQTG-ILXRZTDVSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₅H₂₄O
• Molecular Weight: 220.35 g/mol
• Exact Mass: 220.182715385 g/mol
• Topological Polar Surface Area (TPSA): 20.20 Ų
• XlogP: 3.50

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	96.19%	91.11%
CHEMBL253	P34972	Cannabinoid CB2 receptor	91.26%	97.25%
CHEMBL241	Q14432	Phosphodiesterase 3A	89.66%	92.94%
CHEMBL1994	P08235	Mineralocorticoid receptor	86.79%	100.00%
CHEMBL5608	Q16288	NT-3 growth factor receptor	83.52%	95.89%
CHEMBL1871	P10275	Androgen Receptor	82.30%	96.43%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	81.37%	94.45%
CHEMBL221	P23219	Cyclooxygenase-1	80.96%	90.17%
CHEMBL1907600	Q00535	Cyclin-dependent kinase 5/CDK5 activator 1	80.39%	93.03%

Plants that contains it

• Rosa rugosa

Cross-Links

• PubChem: 9991038
• LOTUS: LTS0080912
• wikiData: Q105157673