Agathic acid

Details

• Internal ID: d417a15a-f2d4-4752-8c3e-243d97edc4dc
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Diterpenoids
• IUPAC Name: (1S,4aR,5S,8aR)-5-[(E)-4-carboxy-3-methylbut-3-enyl]-1,4a-dimethyl-6-methylidene-3,4,5,7,8,8a-hexahydro-2H-naphthalene-1-carboxylic acid
• SMILES (Canonical): CC(=CC(=O)O)CCC1C(=C)CCC2C1(CCCC2(C)C(=O)O)C
• SMILES (Isomeric): C/C(=C\C(=O)O)/CC[C@H]1C(=C)CC[C@@H]2[C@@]1(CCC[C@]2(C)C(=O)O)C
• InChI: InChI=1S/C20H30O4/c1-13(12-17(21)22)6-8-15-14(2)7-9-16-19(15,3)10-5-11-20(16,4)18(23)24/h12,15-16H,2,5-11H2,1,3-4H3,(H,21,22)(H,23,24)/b13-12+/t15-,16+,19+,20-/m0/s1
• InChI Key: QYCOHMYDSOZCQD-GWEOMKHGSA-N
• Popularity: 12 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: 4.80

Synonyms

• 640-28-8
• (1S,4aR,5S,8aR)-5-[(E)-4-carboxy-3-methylbut-3-enyl]-1,4a-dimethyl-6-methylidene-3,4,5,7,8,8a-hexahydro-2H-naphthalene-1-carboxylic acid
• agathicacid
• Labda-8(17),13-diene-15,19-dioic acid
• CHEMBL457162
• AKOS040750189

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	98.73%	83.82%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	94.05%	91.11%
CHEMBL253	P34972	Cannabinoid CB2 receptor	91.64%	97.25%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	89.09%	94.45%
CHEMBL4187	Q99250	Sodium channel protein type II alpha subunit	86.17%	95.50%
CHEMBL1994	P08235	Mineralocorticoid receptor	83.92%	100.00%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	83.68%	95.56%
CHEMBL4227	P25090	Lipoxin A4 receptor	83.55%	100.00%
CHEMBL221	P23219	Cyclooxygenase-1	82.66%	90.17%
CHEMBL340	P08684	Cytochrome P450 3A4	82.40%	91.19%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	80.82%	96.09%

Plants that contains it

• Agathis macrophylla
• Araucaria angustifolia
• Juniperus chinensis
• Pinus pumila

Cross-Links

• PubChem: 6436877
• LOTUS: LTS0137500
• wikiData: Q104394431