(4aS,5R,6R,8S,8aR)-6-hydroxy-3,8-dimethyl-5-propan-2-yl-4a,5,6,7,8,8a-hexahydro-1H-naphthalen-2-one

Details

• Internal ID: dde021ec-aaee-450b-9e7a-6bb689f1fa59
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids
• IUPAC Name: (4aS,5R,6R,8S,8aR)-6-hydroxy-3,8-dimethyl-5-propan-2-yl-4a,5,6,7,8,8a-hexahydro-1H-naphthalen-2-one
• SMILES (Canonical): CC1CC(C(C2C1CC(=O)C(=C2)C)C(C)C)O
• SMILES (Isomeric): C[C@H]1C[C@H]([C@@H]([C@H]2[C@@H]1CC(=O)C(=C2)C)C(C)C)O
• InChI: InChI=1S/C15H24O2/c1-8(2)15-12-5-10(4)13(16)7-11(12)9(3)6-14(15)17/h5,8-9,11-12,14-15,17H,6-7H2,1-4H3/t9-,11+,12+,14+,15+/m0/s1
• InChI Key: KLDSZMWMGCWFKH-LTDFUNFTSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₅H₂₄O₂
• Molecular Weight: 236.35 g/mol
• Exact Mass: 236.177630004 g/mol
• Topological Polar Surface Area (TPSA): 37.30 Ų
• XlogP: 2.90

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
CHEMBL2581	P07339	Cathepsin D	93.83%	98.95%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	93.29%	96.09%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	91.56%	85.14%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	89.39%	95.56%
CHEMBL1937	Q92769	Histone deacetylase 2	88.97%	94.75%
CHEMBL1907594	P30926	Neuronal acetylcholine receptor; alpha3/beta4	88.70%	97.23%
CHEMBL5103	Q969S8	Histone deacetylase 10	87.49%	90.08%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	83.85%	90.71%
CHEMBL3359	P21462	Formyl peptide receptor 1	82.32%	93.56%
CHEMBL3137262	O60341	LSD1/CoREST complex	81.97%	97.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	81.05%	91.11%

Plants that contains it

• Ageratina adenophora

Cross-Links

• PubChem: 163055454
• LOTUS: LTS0275278
• wikiData: Q105142556