(4aR,5S,8aS)-3-methyl-8-methylidene-5-propan-2-yl-1,4a,5,6,7,8a-hexahydronaphthalen-2-one

Details

• Internal ID: 75883bb0-40a6-4921-af70-b66a7d6cb78f
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids
• IUPAC Name: (4aR,5S,8aS)-3-methyl-8-methylidene-5-propan-2-yl-1,4a,5,6,7,8a-hexahydronaphthalen-2-one
• SMILES (Canonical): CC1=CC2C(CCC(=C)C2CC1=O)C(C)C
• SMILES (Isomeric): CC1=C[C@H]2[C@@H](CCC(=C)[C@H]2CC1=O)C(C)C
• InChI: InChI=1S/C15H22O/c1-9(2)12-6-5-10(3)13-8-15(16)11(4)7-14(12)13/h7,9,12-14H,3,5-6,8H2,1-2,4H3/t12-,13+,14-/m0/s1
• InChI Key: QUTSKAAVYUOEQA-MJBXVCDLSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₅H₂₂O
• Molecular Weight: 218.33 g/mol
• Exact Mass: 218.167065321 g/mol
• Topological Polar Surface Area (TPSA): 17.10 Ų
• XlogP: 3.40

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	93.25%	98.95%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	91.65%	95.56%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	87.34%	90.71%
CHEMBL3137262	O60341	LSD1/CoREST complex	85.34%	97.09%
CHEMBL1994	P08235	Mineralocorticoid receptor	82.98%	100.00%
CHEMBL5608	Q16288	NT-3 growth factor receptor	82.65%	95.89%
CHEMBL5103	Q969S8	Histone deacetylase 10	82.11%	90.08%
CHEMBL1937	Q92769	Histone deacetylase 2	81.32%	94.75%
CHEMBL1871	P10275	Androgen Receptor	80.90%	96.43%
CHEMBL3359	P21462	Formyl peptide receptor 1	80.58%	93.56%

Plants that contains it

• Chamaecyparis obtusa
• Cineraria aspera
• Cineraria erodioides
• Cineraria parvifolia

Cross-Links

• PubChem: 637423
• LOTUS: LTS0077399
• wikiData: Q105152067