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

Details

• Internal ID: 2f9140ca-7d5d-4988-a432-6689e2a63981
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Diterpenoids
• IUPAC Name: [(2S,4aR,5R,8aS)-5-[(E)-5-hydroxy-3-methylpent-3-enyl]-1,1,4a,6-tetramethyl-2,3,4,5,8,8a-hexahydronaphthalen-2-yl] acetate
• InChI: InChI=1S/C22H36O3/c1-15(12-14-23)7-9-18-16(2)8-10-19-21(4,5)20(25-17(3)24)11-13-22(18,19)6/h8,12,18-20,23H,7,9-11,13-14H2,1-6H3/b15-12+/t18-,19-,20+,22-/m1/s1
• InChI Key: FVVNLEXAZHEDCJ-ICRXPBGOSA-N
• Popularity: 2 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	95.67%	96.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	93.84%	91.11%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	92.75%	94.45%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	86.06%	95.56%
CHEMBL1994	P08235	Mineralocorticoid receptor	84.82%	100.00%
CHEMBL4026	P40763	Signal transducer and activator of transcription 3	84.45%	82.69%
CHEMBL2581	P07339	Cathepsin D	83.29%	98.95%
CHEMBL3137262	O60341	LSD1/CoREST complex	82.46%	97.09%
CHEMBL3060	Q9Y345	Glycine transporter 2	82.07%	99.17%
CHEMBL340	P08684	Cytochrome P450 3A4	81.07%	91.19%
CHEMBL4227	P25090	Lipoxin A4 receptor	80.01%	100.00%

Plants that contains it

• Corymbium villosum

Cross-Links

• PubChem: 162901454
• LOTUS: LTS0129644
• wikiData: Q105002808