5-(4-carboxy-3-hydroxy-3-methylbutyl)-1,4a-dimethyl-6-methylidene-3,4,5,7,8,8a-hexahydro-2H-naphthalene-1-carboxylic acid

Details

• Internal ID: 40107792-feac-43fe-b2b1-fb404289ee6b
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Diterpenoids
• IUPAC Name: 5-(4-carboxy-3-hydroxy-3-methylbutyl)-1,4a-dimethyl-6-methylidene-3,4,5,7,8,8a-hexahydro-2H-naphthalene-1-carboxylic acid
• InChI: InChI=1S/C20H32O5/c1-13-6-7-15-19(3,9-5-10-20(15,4)17(23)24)14(13)8-11-18(2,25)12-16(21)22/h14-15,25H,1,5-12H2,2-4H3,(H,21,22)(H,23,24)
• InChI Key: LCXMQGJXOTYBJT-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₀H₃₂O₅
• Molecular Weight: 352.50 g/mol
• Exact Mass: 352.22497412 g/mol
• Topological Polar Surface Area (TPSA): 94.80 Ų
• XlogP: 3.10

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
CHEMBL4040	P28482	MAP kinase ERK2	97.83%	83.82%
CHEMBL253	P34972	Cannabinoid CB2 receptor	97.71%	97.25%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	92.67%	91.11%
CHEMBL2581	P07339	Cathepsin D	90.34%	98.95%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	85.98%	96.09%
CHEMBL3137262	O60341	LSD1/CoREST complex	85.02%	97.09%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	83.61%	95.56%
CHEMBL2274	Q9H228	Sphingosine 1-phosphate receptor Edg-8	81.87%	100.00%
CHEMBL4227	P25090	Lipoxin A4 receptor	81.20%	100.00%
CHEMBL4685	P14902	Indoleamine 2,3-dioxygenase	80.80%	96.38%
CHEMBL4187	Q99250	Sodium channel protein type II alpha subunit	80.08%	95.50%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 74941983
• LOTUS: LTS0098501
• wikiData: Q104170833