5-(5-Formyl-1,2,4a-trimethyl-2,3,4,7,8,8a-hexahydronaphthalen-1-yl)-3-(hydroxymethyl)pent-2-enoic acid

Details

• Internal ID: 2541eddd-010a-4d0c-a9a2-e005c984fbc6
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Diterpenoids > Colensane and clerodane diterpenoids
• IUPAC Name: 5-(5-formyl-1,2,4a-trimethyl-2,3,4,7,8,8a-hexahydronaphthalen-1-yl)-3-(hydroxymethyl)pent-2-enoic acid
• InChI: InChI=1S/C20H30O4/c1-14-7-9-20(3)16(13-22)5-4-6-17(20)19(14,2)10-8-15(12-21)11-18(23)24/h5,11,13-14,17,21H,4,6-10,12H2,1-3H3,(H,23,24)
• InChI Key: AVRIRMRRWLLLDT-UHFFFAOYSA-N
• Popularity: 0 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: 4.20

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	94.46%	96.09%
CHEMBL253	P34972	Cannabinoid CB2 receptor	94.29%	97.25%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	93.25%	95.56%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	89.33%	94.45%
CHEMBL2581	P07339	Cathepsin D	87.91%	98.95%
CHEMBL1994	P08235	Mineralocorticoid receptor	85.70%	100.00%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	85.49%	91.11%
CHEMBL233	P35372	Mu opioid receptor	85.24%	97.93%
CHEMBL3137262	O60341	LSD1/CoREST complex	82.87%	97.09%
CHEMBL5028	O14672	ADAM10	82.11%	97.50%
CHEMBL4187	Q99250	Sodium channel protein type II alpha subunit	80.50%	95.50%

Plants that contains it

• Acritopappus heterolepis

Cross-Links

• PubChem: 162979542
• LOTUS: LTS0067574
• wikiData: Q104919759