Labdadien-15,16-olid-19-oic acid

Details

• Internal ID: 4c279f94-1fe4-4e37-ad0b-c6558cb5cf55
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Terpene lactones > Diterpene lactones
• IUPAC Name: 5-[2-(2-hydroxy-5-oxo-2H-furan-3-yl)ethyl]-1,4a-dimethyl-6-methylidene-3,4,5,7,8,8a-hexahydro-2H-naphthalene-1-carboxylic acid
• SMILES (Canonical): CC12CCCC(C1CCC(=C)C2CCC3=CC(=O)OC3O)(C)C(=O)O
• SMILES (Isomeric): CC12CCCC(C1CCC(=C)C2CCC3=CC(=O)OC3O)(C)C(=O)O
• InChI: InChI=1S/C20H28O5/c1-12-5-8-15-19(2,9-4-10-20(15,3)18(23)24)14(12)7-6-13-11-16(21)25-17(13)22/h11,14-15,17,22H,1,4-10H2,2-3H3,(H,23,24)
• InChI Key: GZTUAPFQPZVTGA-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₀H₂₈O₅
• Molecular Weight: 348.40 g/mol
• Exact Mass: 348.19367399 g/mol
• Topological Polar Surface Area (TPSA): 83.80 Ų
• XlogP: 3.10

Synonyms

• labdadien-15,16-olid-19-oic acid
• 691009-85-5
• Compound NP-025149
• 16-Hydroxy-8(17),13-labdadien-15,16-olid-19-oic acid
• AKOS040736856

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
CHEMBL253	P34972	Cannabinoid CB2 receptor	95.42%	97.25%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	95.12%	91.11%
CHEMBL4040	P28482	MAP kinase ERK2	94.53%	83.82%
CHEMBL2581	P07339	Cathepsin D	90.32%	98.95%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	89.27%	94.45%
CHEMBL3137262	O60341	LSD1/CoREST complex	88.24%	97.09%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	86.29%	95.56%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	84.27%	99.23%
CHEMBL1994	P08235	Mineralocorticoid receptor	82.03%	100.00%

Plants that contains it

• Brickellia lemmonii
• Calocedrus formosana
• Stuckenia pectinata

Cross-Links

• PubChem: 14287152
• LOTUS: LTS0185486
• wikiData: Q105024609