(1S,4aS,5S,8aR)-5-[(E)-5-hydroxy-3-methyl-2-oxopent-3-enyl]-1,4a-dimethyl-6-methylidene-3,4,5,7,8,8a-hexahydro-2H-naphthalene-1-carboxylic acid

Details

• Internal ID: c4b5b5e4-c32d-4699-a275-8d6f43eeb844
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Diterpenoids
• IUPAC Name: (1S,4aS,5S,8aR)-5-[(E)-5-hydroxy-3-methyl-2-oxopent-3-enyl]-1,4a-dimethyl-6-methylidene-3,4,5,7,8,8a-hexahydro-2H-naphthalene-1-carboxylic acid
• InChI: InChI=1S/C20H30O4/c1-13-6-7-17-19(3,9-5-10-20(17,4)18(23)24)15(13)12-16(22)14(2)8-11-21/h8,15,17,21H,1,5-7,9-12H2,2-4H3,(H,23,24)/b14-8+/t15-,17+,19-,20-/m0/s1
• InChI Key: COZNAXBZFKROPK-BDRCZFLISA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₀H₃₀O₄
• Molecular Weight: 334.40 g/mol
• Exact Mass: 334.21440943 g/mol
• Topological Polar Surface Area (TPSA): 74.60 Ų
• XlogP: 2.90

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
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	93.61%	91.11%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	93.46%	94.45%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	93.12%	95.56%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	86.21%	96.09%
CHEMBL1994	P08235	Mineralocorticoid receptor	84.78%	100.00%
CHEMBL340	P08684	Cytochrome P450 3A4	83.26%	91.19%
CHEMBL4187	Q99250	Sodium channel protein type II alpha subunit	82.23%	95.50%
CHEMBL4227	P25090	Lipoxin A4 receptor	81.64%	100.00%
CHEMBL253	P34972	Cannabinoid CB2 receptor	80.89%	97.25%
CHEMBL1907602	P06493	Cyclin-dependent kinase 1/cyclin B1	80.36%	91.24%

Plants that contains it

• Chloranthus henryi

Cross-Links

• PubChem: 162898942
• LOTUS: LTS0085619
• wikiData: Q104967388