(1S,4aS,5S,6S,8aS)-6-hydroxy-5,8a-dimethyl-5-(4-methylpent-3-enyl)-1,4,4a,6,7,8-hexahydronaphthalene-1,2-dicarbaldehyde

Details

• Internal ID: f87c8192-e3f8-48ad-9c71-39cff2faa480
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Diterpenoids
• IUPAC Name: (1S,4aS,5S,6S,8aS)-6-hydroxy-5,8a-dimethyl-5-(4-methylpent-3-enyl)-1,4,4a,6,7,8-hexahydronaphthalene-1,2-dicarbaldehyde
• InChI: InChI=1S/C20H30O3/c1-14(2)6-5-10-20(4)17-8-7-15(12-21)16(13-22)19(17,3)11-9-18(20)23/h6-7,12-13,16-18,23H,5,8-11H2,1-4H3/t16-,17+,18+,19-,20+/m1/s1
• InChI Key: OEXHIFJIFYBGON-CXQPBAHBSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₀H₃₀O₃
• Molecular Weight: 318.40 g/mol
• Exact Mass: 318.21949481 g/mol
• Topological Polar Surface Area (TPSA): 54.40 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
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	93.76%	91.11%
CHEMBL1994	P08235	Mineralocorticoid receptor	89.68%	100.00%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	88.36%	96.09%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	87.20%	94.45%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	87.20%	95.56%
CHEMBL2581	P07339	Cathepsin D	86.22%	98.95%
CHEMBL3137262	O60341	LSD1/CoREST complex	85.68%	97.09%
CHEMBL253	P34972	Cannabinoid CB2 receptor	83.39%	97.25%
CHEMBL1871	P10275	Androgen Receptor	81.89%	96.43%
CHEMBL5608	Q16288	NT-3 growth factor receptor	80.87%	95.89%

Plants that contains it

• Apopellia endiviifolia

Cross-Links

• PubChem: 162852536
• LOTUS: LTS0064242
• wikiData: Q105190636