8a-methyl-4-methylidene-6-propan-2-yl-2,3,5,6,7,8-hexahydro-1H-naphthalene-1,4a,5-triol

Details

• Internal ID: ebb99c57-cb76-4779-9c18-fc70a0658800
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids > Eudesmane, isoeudesmane or cycloeudesmane sesquiterpenoids
• IUPAC Name: 8a-methyl-4-methylidene-6-propan-2-yl-2,3,5,6,7,8-hexahydro-1H-naphthalene-1,4a,5-triol
• SMILES (Canonical): CC(C)C1CCC2(C(CCC(=C)C2(C1O)O)O)C
• SMILES (Isomeric): CC(C)C1CCC2(C(CCC(=C)C2(C1O)O)O)C
• InChI: InChI=1S/C15H26O3/c1-9(2)11-7-8-14(4)12(16)6-5-10(3)15(14,18)13(11)17/h9,11-13,16-18H,3,5-8H2,1-2,4H3
• InChI Key: NFDGWGXWJZESMB-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₅H₂₆O₃
• Molecular Weight: 254.36 g/mol
• Exact Mass: 254.18819469 g/mol
• Topological Polar Surface Area (TPSA): 60.70 Ų
• XlogP: 1.60

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
CHEMBL4040	P28482	MAP kinase ERK2	95.75%	83.82%
CHEMBL253	P34972	Cannabinoid CB2 receptor	94.92%	97.25%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	92.61%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	92.00%	96.09%
CHEMBL1994	P08235	Mineralocorticoid receptor	87.83%	100.00%
CHEMBL5608	Q16288	NT-3 growth factor receptor	86.98%	95.89%
CHEMBL1937	Q92769	Histone deacetylase 2	86.75%	94.75%
CHEMBL3137262	O60341	LSD1/CoREST complex	86.28%	97.09%
CHEMBL2581	P07339	Cathepsin D	85.95%	98.95%
CHEMBL1871	P10275	Androgen Receptor	85.81%	96.43%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	84.23%	94.45%

Plants that contains it

• Chrysanthemum indicum

Cross-Links

• PubChem: 85239707
• LOTUS: LTS0051728
• wikiData: Q105178386