(1S,4R,4aS,6S,8aS)-4,8a-dimethyl-6-prop-1-en-2-yl-1,2,3,4a,5,6,7,8-octahydronaphthalene-1,4-diol

Details

• Internal ID: 38b7e53c-94ae-43ed-977d-daee80a796db
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids > Eudesmane, isoeudesmane or cycloeudesmane sesquiterpenoids
• IUPAC Name: (1S,4R,4aS,6S,8aS)-4,8a-dimethyl-6-prop-1-en-2-yl-1,2,3,4a,5,6,7,8-octahydronaphthalene-1,4-diol
• SMILES (Canonical): CC(=C)C1CCC2(C(CCC(C2C1)(C)O)O)C
• SMILES (Isomeric): CC(=C)[C@H]1CC[C@@]2([C@H](CC[C@@]([C@H]2C1)(C)O)O)C
• InChI: InChI=1S/C15H26O2/c1-10(2)11-5-7-14(3)12(9-11)15(4,17)8-6-13(14)16/h11-13,16-17H,1,5-9H2,2-4H3/t11-,12-,13-,14-,15+/m0/s1
• InChI Key: LGKGTMWCBFNQHP-YYFQZIEXSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₅H₂₆O₂
• Molecular Weight: 238.37 g/mol
• Exact Mass: 238.193280068 g/mol
• Topological Polar Surface Area (TPSA): 40.50 Ų
• XlogP: 3.10

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
CHEMBL253	P34972	Cannabinoid CB2 receptor	95.61%	97.25%
CHEMBL221	P23219	Cyclooxygenase-1	92.65%	90.17%
CHEMBL4026	P40763	Signal transducer and activator of transcription 3	91.65%	82.69%
CHEMBL4040	P28482	MAP kinase ERK2	90.77%	83.82%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	89.88%	91.11%
CHEMBL1994	P08235	Mineralocorticoid receptor	88.18%	100.00%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	88.16%	96.09%
CHEMBL3137262	O60341	LSD1/CoREST complex	87.27%	97.09%
CHEMBL206	P03372	Estrogen receptor alpha	85.46%	97.64%
CHEMBL241	Q14432	Phosphodiesterase 3A	84.34%	92.94%
CHEMBL226	P30542	Adenosine A1 receptor	84.07%	95.93%
CHEMBL1871	P10275	Androgen Receptor	83.28%	96.43%
CHEMBL2996	Q05655	Protein kinase C delta	81.41%	97.79%
CHEMBL5608	Q16288	NT-3 growth factor receptor	81.20%	95.89%

Plants that contains it

• Alpinia oxyphylla

Cross-Links

• PubChem: 162988967
• LOTUS: LTS0067468
• wikiData: Q105151414