8a-methyl-5-methylidene-3-(1,2,3-trihydroxypropan-2-yl)-4a,6,7,8-tetrahydro-4H-naphthalen-1-one

Details

• Internal ID: 4f884d8f-ab91-44f1-84e7-be519946994f
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids
• IUPAC Name: 8a-methyl-5-methylidene-3-(1,2,3-trihydroxypropan-2-yl)-4a,6,7,8-tetrahydro-4H-naphthalen-1-one
• SMILES (Canonical): CC12CCCC(=C)C1CC(=CC2=O)C(CO)(CO)O
• SMILES (Isomeric): CC12CCCC(=C)C1CC(=CC2=O)C(CO)(CO)O
• InChI: InChI=1S/C15H22O4/c1-10-4-3-5-14(2)12(10)6-11(7-13(14)18)15(19,8-16)9-17/h7,12,16-17,19H,1,3-6,8-9H2,2H3
• InChI Key: PXBZMGHIEDYLOI-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₅H₂₂O₄
• Molecular Weight: 266.33 g/mol
• Exact Mass: 266.15180918 g/mol
• Topological Polar Surface Area (TPSA): 77.80 Ų
• XlogP: -0.50

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
CHEMBL253	P34972	Cannabinoid CB2 receptor	96.17%	97.25%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	95.62%	91.11%
CHEMBL2581	P07339	Cathepsin D	94.51%	98.95%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	92.75%	96.09%
CHEMBL1977	P11473	Vitamin D receptor	91.37%	99.43%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	89.59%	95.56%
CHEMBL1994	P08235	Mineralocorticoid receptor	87.76%	100.00%
CHEMBL3137262	O60341	LSD1/CoREST complex	86.15%	97.09%
CHEMBL1937	Q92769	Histone deacetylase 2	85.71%	94.75%
CHEMBL1293249	Q13887	Kruppel-like factor 5	85.44%	86.33%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	81.48%	85.14%
CHEMBL233	P35372	Mu opioid receptor	80.09%	97.93%

Plants that contains it

• Saussurea parviflora

Cross-Links

• PubChem: 73880808
• LOTUS: LTS0132916
• wikiData: Q105216097