Lambertianic acid

Details

• Internal ID: dcd58a97-45f5-49e4-97e9-a98f953829d1
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Diterpenoids > Colensane and clerodane diterpenoids
• IUPAC Name: 5-[2-(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=COC=C3)(C)C(=O)O
• SMILES (Isomeric): CC12CCCC(C1CCC(=C)C2CCC3=COC=C3)(C)C(=O)O
• InChI: InChI=1S/C20H28O3/c1-14-5-8-17-19(2,10-4-11-20(17,3)18(21)22)16(14)7-6-15-9-12-23-13-15/h9,12-13,16-17H,1,4-8,10-11H2,2-3H3,(H,21,22)
• InChI Key: ZQHJXKYYELWEOK-UHFFFAOYSA-N
• Popularity: 16 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₀H₂₈O₃
• Molecular Weight: 316.40 g/mol
• Exact Mass: 316.20384475 g/mol
• Topological Polar Surface Area (TPSA): 50.40 Ų
• XlogP: 4.90

Synonyms

• 1235-77-4
• 5-[2-(furan-3-yl)ethyl]-1,4a-dimethyl-6-methylidene-3,4,5,7,8,8a-hexahydro-2H-naphthalene-1-carboxylic acid
• 5-(2-(Furan-3-yl)ethyl)-1,4a-dimethyl-6-methylenedecahydronaphthalene-1-carboxylic acid
• [1R-(1alpha,4aalpha,5alpha,8abeta)]-5-[2-(3-furyl)ethyl]decahydro-1,4a-dimethyl-6-methylene-1-naphth
• (5beta,9R,10alpha)-15,16-Epoxylabda-8(17),13(16),14-trien-19-oic acid
• 10267-14-8
• 4966-13-6
• 5-[2-(furan-3-yl)ethyl]-1,4a-dimethyl-6-methylidenedecahydronaphthalene-1-carboxylic acid
• DTXSID70924522
• ZQHJXKYYELWEOK-UHFFFAOYSA-N
• KOANOPHYLLIC ACID DERIV (4)
• NSC372935
• AKOS025247994
• NSC-372935
• VS-12341
• Labda-8(20),13(16),14-trien-18-oic acid, 15,16-epoxy-
• 5-[2-(3-Furyl)ethyl]-1,4a-dimethyl-6-methylenedecahydro-1-naphthalenecarboxylic acid #
• 5-[2-(furan-3-yl)ethyl]-1,4a-dimethyl-6-methylidene-decahydronaphthalene-1-carboxylic acid
• 1-Naphthalenecarboxylic acid, 5-[2-(3-furanyl)ethyl]decahydro-1,4a-dimethyl-6-methylene-, [1R-(1.alpha.,4a.beta.,5.beta.,8a.alpha.)]-

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
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	96.77%	94.45%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	94.39%	91.11%
CHEMBL253	P34972	Cannabinoid CB2 receptor	92.99%	97.25%
CHEMBL221	P23219	Cyclooxygenase-1	91.80%	90.17%
CHEMBL4040	P28482	MAP kinase ERK2	91.33%	83.82%
CHEMBL2581	P07339	Cathepsin D	90.67%	98.95%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	85.16%	96.09%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	83.98%	95.56%
CHEMBL3137262	O60341	LSD1/CoREST complex	80.82%	97.09%
CHEMBL2274	Q9H228	Sphingosine 1-phosphate receptor Edg-8	80.74%	100.00%

Plants that contains it

• Acanthostyles buniifolius
• Agathis macrophylla
• Brickellia glomerata
• Brickellia lemmonii
• Calocedrus formosana
• Copaifera paupera
• Nidorella welwitschii
• Pamburus missionis
• Pinus armandii
• Platycladus orientalis
• Potamogeton illinoensis
• Sciadopitys verticillata
• Stuckenia pectinata

Cross-Links

• PubChem: 102582
• LOTUS: LTS0198297
• wikiData: Q82898709