(3R,4aR,5S,9aR)-2,5,9,9-tetramethyl-4,4a,6,7,8,9a-hexahydro-3H-benzo[7]annulene-3,5-diol

Details

• Internal ID: 5146402c-e5bf-41c4-bd37-c4b5112fa711
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids > Himachalane and lippifoliane sesquiterpenoids
• IUPAC Name: (3R,4aR,5S,9aR)-2,5,9,9-tetramethyl-4,4a,6,7,8,9a-hexahydro-3H-benzo[7]annulene-3,5-diol
• SMILES (Canonical): CC1=CC2C(CC1O)C(CCCC2(C)C)(C)O
• SMILES (Isomeric): CC1=C[C@@H]2[C@@H](C[C@H]1O)[C@@](CCCC2(C)C)(C)O
• InChI: InChI=1S/C15H26O2/c1-10-8-11-12(9-13(10)16)15(4,17)7-5-6-14(11,2)3/h8,11-13,16-17H,5-7,9H2,1-4H3/t11-,12-,13-,15+/m1/s1
• InChI Key: DKDSGYSHJKYLBQ-BHPKHCPMSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₅H₂₆O₂
• Molecular Weight: 238.37 g/mol
• Exact Mass: 238.193280068 g/mol
• Topological Polar Surface Area (TPSA): 40.50 Ų
• XlogP: 2.40

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
CHEMBL253	P34972	Cannabinoid CB2 receptor	95.53%	97.25%
CHEMBL2996	Q05655	Protein kinase C delta	88.16%	97.79%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	86.52%	96.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	86.44%	91.11%
CHEMBL1994	P08235	Mineralocorticoid receptor	85.63%	100.00%
CHEMBL3137262	O60341	LSD1/CoREST complex	84.46%	97.09%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	83.20%	95.56%
CHEMBL1937	Q92769	Histone deacetylase 2	82.62%	94.75%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	81.03%	99.23%

Plants that contains it

• Cedrus deodara

Cross-Links

• PubChem: 162900619
• LOTUS: LTS0230997
• wikiData: Q104983075