Agn-PC-0JT8DC

Details

• Internal ID: 29aa13d8-1455-4785-91f5-7d329144f192
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Diterpenoids > Colensane and clerodane diterpenoids
• IUPAC Name: 5-(4-carboxy-3-methylbut-3-enyl)-5,6,8a-trimethyl-3,4,4a,6,7,8-hexahydronaphthalene-1-carboxylic acid
• SMILES (Canonical): CC1CCC2(C(C1(C)CCC(=CC(=O)O)C)CCC=C2C(=O)O)C
• SMILES (Isomeric): CC1CCC2(C(C1(C)CCC(=CC(=O)O)C)CCC=C2C(=O)O)C
• InChI: InChI=1S/C20H30O4/c1-13(12-17(21)22)8-10-19(3)14(2)9-11-20(4)15(18(23)24)6-5-7-16(19)20/h6,12,14,16H,5,7-11H2,1-4H3,(H,21,22)(H,23,24)
• InChI Key: FMWSHZRIJXQMOO-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: 5.50

Synonyms

• DTXSID50342265
• 55252-88-5

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	95.16%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	94.18%	96.09%
CHEMBL253	P34972	Cannabinoid CB2 receptor	91.32%	97.25%
CHEMBL4040	P28482	MAP kinase ERK2	90.37%	83.82%
CHEMBL2581	P07339	Cathepsin D	86.86%	98.95%
CHEMBL3807	P17706	T-cell protein-tyrosine phosphatase	86.85%	93.00%
CHEMBL3137262	O60341	LSD1/CoREST complex	85.35%	97.09%
CHEMBL1994	P08235	Mineralocorticoid receptor	83.73%	100.00%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	83.24%	95.56%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	82.51%	94.45%
CHEMBL4227	P25090	Lipoxin A4 receptor	81.12%	100.00%

Plants that contains it

• Haplopappus foliosus

Cross-Links

• PubChem: 580305
• LOTUS: LTS0087161
• wikiData: Q82112925