(3R,4aS,8aS)-3-hydroxy-5,5,8a-trimethyl-3,4,4a,6,7,8-hexahydronaphthalene-2-carbaldehyde

Details

• Internal ID: d74873ec-fbd6-4cc7-9660-8f4356a6e430
• Taxonomy: Organic oxygen compounds > Organooxygen compounds > Alcohols and polyols > Secondary alcohols
• IUPAC Name: (3R,4aS,8aS)-3-hydroxy-5,5,8a-trimethyl-3,4,4a,6,7,8-hexahydronaphthalene-2-carbaldehyde
• SMILES (Canonical): CC1(CCCC2(C1CC(C(=C2)C=O)O)C)C
• SMILES (Isomeric): C[C@@]12CCCC([C@@H]1C[C@H](C(=C2)C=O)O)(C)C
• InChI: InChI=1S/C14H22O2/c1-13(2)5-4-6-14(3)8-10(9-15)11(16)7-12(13)14/h8-9,11-12,16H,4-7H2,1-3H3/t11-,12+,14+/m1/s1
• InChI Key: WJDOMTAMQVNRCX-DYEKYZERSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₄H₂₂O₂
• Molecular Weight: 222.32 g/mol
• Exact Mass: 222.161979940 g/mol
• Topological Polar Surface Area (TPSA): 37.30 Ų
• XlogP: 3.50

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
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	91.06%	96.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	90.21%	91.11%
CHEMBL1994	P08235	Mineralocorticoid receptor	85.92%	100.00%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	85.86%	95.56%
CHEMBL253	P34972	Cannabinoid CB2 receptor	83.22%	97.25%
CHEMBL3137262	O60341	LSD1/CoREST complex	82.47%	97.09%

Plants that contains it

• Persicaria hydropiper

Cross-Links

• PubChem: 71405072
• LOTUS: LTS0137158
• wikiData: Q105306692