1alpha-1-Hydroxy-2,4(18),11(13)-eudesmatrien-12-oic acid

Details

• Internal ID: 541bd00a-83f0-416d-a109-df672a42bac9
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids
• IUPAC Name: 2-(5-hydroxy-4a-methyl-8-methylidene-1,2,3,4,5,8a-hexahydronaphthalen-2-yl)prop-2-enoic acid
• SMILES (Canonical): CC12CCC(CC1C(=C)C=CC2O)C(=C)C(=O)O
• SMILES (Isomeric): CC12CCC(CC1C(=C)C=CC2O)C(=C)C(=O)O
• InChI: InChI=1S/C15H20O3/c1-9-4-5-13(16)15(3)7-6-11(8-12(9)15)10(2)14(17)18/h4-5,11-13,16H,1-2,6-8H2,3H3,(H,17,18)
• InChI Key: GQPOONXHFROSAO-UHFFFAOYSA-N
• Popularity: 4 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₅H₂₀O₃
• Molecular Weight: 248.32 g/mol
• Exact Mass: 248.14124450 g/mol
• Topological Polar Surface Area (TPSA): 57.50 Ų
• XlogP: 2.50

Synonyms

• 1alpha-1-Hydroxy-2,4(18),11(13)-eudesmatrien-12-oic acid
• "1alpha-1-Hydroxy-2,4(18),11(13)-eudesmatrien-12-oic acid"
• "2-(5-hydroxy-4a-methyl-8-methylidene-1,2,3,4,5,8a-hexahydronaphthalen-2-yl)prop-2-enoic acid"

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
CHEMBL221	P23219	Cyclooxygenase-1	97.61%	90.17%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	94.78%	96.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	91.97%	91.11%
CHEMBL2581	P07339	Cathepsin D	89.38%	98.95%
CHEMBL253	P34972	Cannabinoid CB2 receptor	88.33%	97.25%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	85.04%	95.56%
CHEMBL3137262	O60341	LSD1/CoREST complex	82.68%	97.09%
CHEMBL340	P08684	Cytochrome P450 3A4	82.01%	91.19%
CHEMBL4227	P25090	Lipoxin A4 receptor	81.41%	100.00%

Plants that contains it

• Artemisia vulgaris

Cross-Links

• PubChem: 14864221
• LOTUS: LTS0028536
• wikiData: Q105015521