[(E)-5-[(1R,4aR,7S,8aS)-7-hydroxy-2,5,5,8a-tetramethyl-1,4,4a,6,7,8-hexahydronaphthalen-1-yl]-3-methylpent-2-enyl] acetate

Details

• Internal ID: d3882815-89d8-4b0d-86ad-75365123ec0a
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Diterpenoids
• IUPAC Name: [(E)-5-[(1R,4aR,7S,8aS)-7-hydroxy-2,5,5,8a-tetramethyl-1,4,4a,6,7,8-hexahydronaphthalen-1-yl]-3-methylpent-2-enyl] acetate
• InChI: InChI=1S/C22H36O3/c1-15(11-12-25-17(3)23)7-9-19-16(2)8-10-20-21(4,5)13-18(24)14-22(19,20)6/h8,11,18-20,24H,7,9-10,12-14H2,1-6H3/b15-11+/t18-,19+,20+,22+/m0/s1
• InChI Key: CZUWIMDOXXXJRE-HJMJIWFKSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₂H₃₆O₃
• Molecular Weight: 348.50 g/mol
• Exact Mass: 348.26644501 g/mol
• Topological Polar Surface Area (TPSA): 46.50 Ų
• XlogP: 4.90

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	96.19%	96.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	95.09%	91.11%
CHEMBL253	P34972	Cannabinoid CB2 receptor	94.52%	97.25%
CHEMBL221	P23219	Cyclooxygenase-1	89.86%	90.17%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	88.05%	94.45%
CHEMBL3137262	O60341	LSD1/CoREST complex	86.58%	97.09%
CHEMBL1994	P08235	Mineralocorticoid receptor	85.51%	100.00%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	83.85%	95.56%
CHEMBL3060	Q9Y345	Glycine transporter 2	81.46%	99.17%
CHEMBL1293249	Q13887	Kruppel-like factor 5	80.74%	86.33%

Plants that contains it

• Baccharis gnidiifolia

Cross-Links

• PubChem: 163005019
• LOTUS: LTS0205289
• wikiData: Q104973170