(1R,8aR)-1,8a-dimethyl-7-propan-2-ylidene-1,8-dihydronaphthalene-2,6-dione

Details

• Internal ID: 9ec4a69c-2109-45a1-b227-ec2384f7fd79
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids > Eremophilane, 8,9-secoeremophilane and furoeremophilane sesquiterpenoids
• IUPAC Name: (1R,8aR)-1,8a-dimethyl-7-propan-2-ylidene-1,8-dihydronaphthalene-2,6-dione
• SMILES (Canonical): CC1C(=O)C=CC2=CC(=O)C(=C(C)C)CC12C
• SMILES (Isomeric): C[C@H]1C(=O)C=CC2=CC(=O)C(=C(C)C)C[C@]12C
• InChI: InChI=1S/C15H18O2/c1-9(2)12-8-15(4)10(3)13(16)6-5-11(15)7-14(12)17/h5-7,10H,8H2,1-4H3/t10-,15+/m0/s1
• InChI Key: CDWGNUVQJKTKAR-ZUZCIYMTSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₅H₁₈O₂
• Molecular Weight: 230.30 g/mol
• Exact Mass: 230.130679813 g/mol
• Topological Polar Surface Area (TPSA): 34.10 Ų
• XlogP: 2.80

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
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	94.74%	91.11%
CHEMBL2581	P07339	Cathepsin D	93.26%	98.95%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	90.40%	95.56%
CHEMBL4224	P49759	Dual specificty protein kinase CLK1	87.47%	85.30%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	87.14%	85.14%
CHEMBL1994	P08235	Mineralocorticoid receptor	84.56%	100.00%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	84.15%	96.09%
CHEMBL253	P34972	Cannabinoid CB2 receptor	83.44%	97.25%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	81.95%	99.23%
CHEMBL241	Q14432	Phosphodiesterase 3A	81.74%	92.94%
CHEMBL1293249	Q13887	Kruppel-like factor 5	81.16%	86.33%

Plants that contains it

• Warburgia ugandensis

Cross-Links

• PubChem: 101281326
• LOTUS: LTS0016868
• wikiData: Q104955264