1-[(3aR,4R,5S,7aR)-3a,4,5,6,7,7a-Hexahydro-5-hydroxy-3a,4-dimethyl-1H-inden-2-yl]ethanone

Details

• Internal ID: f99734cc-7ca0-4287-94b0-bfaa649b01ad
• Taxonomy: Organic oxygen compounds > Organooxygen compounds > Alcohols and polyols > Cyclic alcohols and derivatives
• IUPAC Name: 1-[(3aR,4R,5S,7aR)-5-hydroxy-3a,4-dimethyl-1,4,5,6,7,7a-hexahydroinden-2-yl]ethanone
• SMILES (Canonical): CC1C(CCC2C1(C=C(C2)C(=O)C)C)O
• SMILES (Isomeric): C[C@H]1[C@H](CC[C@H]2[C@@]1(C=C(C2)C(=O)C)C)O
• InChI: InChI=1S/C13H20O2/c1-8-12(15)5-4-11-6-10(9(2)14)7-13(8,11)3/h7-8,11-12,15H,4-6H2,1-3H3/t8-,11+,12-,13+/m0/s1
• InChI Key: GBUDXEBRIWMUIF-OQCKYNKVSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₃H₂₀O₂
• Molecular Weight: 208.30 g/mol
• Exact Mass: 208.146329876 g/mol
• Topological Polar Surface Area (TPSA): 37.30 Ų
• XlogP: 2.00

Synonyms

• 1-[(3aR,4R,5S,7aR)-3a,4,5,6,7,7a-Hexahydro-5-hydroxy-3a,4-dimethyl-1H-inden-2-yl]ethanone
• 182127-77-1

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
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	96.48%	96.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	91.96%	91.11%
CHEMBL2581	P07339	Cathepsin D	86.41%	98.95%
CHEMBL340	P08684	Cytochrome P450 3A4	86.32%	91.19%
CHEMBL241	Q14432	Phosphodiesterase 3A	84.51%	92.94%
CHEMBL1994	P08235	Mineralocorticoid receptor	82.94%	100.00%
CHEMBL4224	P49759	Dual specificty protein kinase CLK1	81.46%	85.30%
CHEMBL3137262	O60341	LSD1/CoREST complex	80.66%	97.09%

Plants that contains it

• Ligularia muliensis
• Petasites japonicus

Cross-Links

• PubChem: 15275908
• LOTUS: LTS0223269
• wikiData: Q105006088