7-(2-Hydroxypropan-2-yl)-1,4a-dimethyl-2,3,4,5,6,7,8,8a-octahydronaphthalen-1-ol

Details

• Internal ID: 59eedfc4-d0e9-466c-bda5-82bd127fb320
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids > Eudesmane, isoeudesmane or cycloeudesmane sesquiterpenoids
• IUPAC Name: 7-(2-hydroxypropan-2-yl)-1,4a-dimethyl-2,3,4,5,6,7,8,8a-octahydronaphthalen-1-ol
• SMILES (Canonical): CC12CCCC(C1CC(CC2)C(C)(C)O)(C)O
• SMILES (Isomeric): CC12CCCC(C1CC(CC2)C(C)(C)O)(C)O
• InChI: InChI=1S/C15H28O2/c1-13(2,16)11-6-9-14(3)7-5-8-15(4,17)12(14)10-11/h11-12,16-17H,5-10H2,1-4H3
• InChI Key: LKKDASYGWYYFIK-UHFFFAOYSA-N
• Popularity: 8 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₅H₂₈O₂
• Molecular Weight: 240.38 g/mol
• Exact Mass: 240.208930132 g/mol
• Topological Polar Surface Area (TPSA): 40.50 Ų
• XlogP: 3.00

Synonyms

• 7-(2-hydroxypropan-2-yl)-1,4a-dimethyl-decahydronaphthalen-1-ol
• Compound NP-008257
• TERPENE-3197-10
• DTXSID20874760
• CHEBI:190661
• LKKDASYGWYYFIK-UHFFFAOYSA-N
• AKOS040739358
• NCGC00385844-01

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
CHEMBL253	P34972	Cannabinoid CB2 receptor	99.19%	97.25%
CHEMBL2996	Q05655	Protein kinase C delta	94.53%	97.79%
CHEMBL5888	Q99558	Mitogen-activated protein kinase kinase kinase 14	92.25%	100.00%
CHEMBL4026	P40763	Signal transducer and activator of transcription 3	90.57%	82.69%
CHEMBL241	Q14432	Phosphodiesterase 3A	90.18%	92.94%
CHEMBL3137262	O60341	LSD1/CoREST complex	90.05%	97.09%
CHEMBL284	P27487	Dipeptidyl peptidase IV	87.57%	95.69%
CHEMBL1937	Q92769	Histone deacetylase 2	86.19%	94.75%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	86.16%	91.11%
CHEMBL3351	Q13085	Acetyl-CoA carboxylase 1	85.55%	93.04%
CHEMBL1871	P10275	Androgen Receptor	84.72%	96.43%
CHEMBL3920	Q04759	Protein kinase C theta	84.30%	97.69%
CHEMBL6136	O60341	Lysine-specific histone demethylase 1	83.43%	95.58%
CHEMBL1994	P08235	Mineralocorticoid receptor	82.79%	100.00%
CHEMBL1907601	P11802	Cyclin-dependent kinase 4/cyclin D1	82.34%	98.99%
CHEMBL259	P32245	Melanocortin receptor 4	81.46%	95.38%
CHEMBL238	Q01959	Dopamine transporter	81.31%	95.88%

Plants that contains it

• Achillea clypeolata
• Acorus calamus
• Artemisia campestris
• Artemisia pygmaea
• Blumea balsamifera
• Callitris columellaris
• Calycanthus chinensis
• Carissa spinarum
• Chamaecyparis formosensis
• Chamaecyparis obtusa
• Chenopodium vulvaria
• Chrysanthemum indicum
• Cryptomeria japonica
• Goniothalamus tapis
• Hedychium coronarium
• Laggera crispata
• Neolitsea hiiranensis
• Ratibida mexicana
• Sphaeranthus indicus
• Trichilia claussenii
• Ursinia trifida
• Zingiber mekongense
• Zingiber ottensii

Cross-Links

• PubChem: 4655876
• LOTUS: LTS0110530
• wikiData: Q82856006