Acremeremophilane G

Details

• Internal ID: 1706b661-abbf-489d-a164-db5271fe4f7e
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids > Eremophilane, 8,9-secoeremophilane and furoeremophilane sesquiterpenoids
• IUPAC Name: (3S,4aR,5S,7R)-7-hydroxy-4a,5-dimethyl-3-prop-1-en-2-yl-3,4,5,6,7,8-hexahydronaphthalen-2-one
• SMILES (Canonical): CC1CC(CC2=CC(=O)C(CC12C)C(=C)C)O
• SMILES (Isomeric): C[C@H]1C[C@H](CC2=CC(=O)[C@@H](C[C@]12C)C(=C)C)O
• InChI: InChI=1S/C15H22O2/c1-9(2)13-8-15(4)10(3)5-12(16)6-11(15)7-14(13)17/h7,10,12-13,16H,1,5-6,8H2,2-4H3/t10-,12+,13-,15+/m0/s1
• InChI Key: AOEKZWCEBPJREY-QMPIGLIWSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₁₅H₂₂O₂
• Molecular Weight: 234.33 g/mol
• Exact Mass: 234.161979940 g/mol
• Topological Polar Surface Area (TPSA): 37.30 Ų
• XlogP: 2.80

Synonyms

• CHEMBL4558582

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	97.24%	91.11%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	96.95%	85.14%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	96.51%	96.09%
CHEMBL2581	P07339	Cathepsin D	94.11%	98.95%
CHEMBL253	P34972	Cannabinoid CB2 receptor	92.17%	97.25%
CHEMBL1994	P08235	Mineralocorticoid receptor	88.52%	100.00%
CHEMBL226	P30542	Adenosine A1 receptor	87.08%	95.93%
CHEMBL1951	P21397	Monoamine oxidase A	85.30%	91.49%
CHEMBL3137262	O60341	LSD1/CoREST complex	84.79%	97.09%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	84.34%	95.56%
CHEMBL1806	P11388	DNA topoisomerase II alpha	81.14%	89.00%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 132520159
• LOTUS: LTS0106875
• wikiData: Q104915580