Laxiflorin J

Details

• Internal ID: 2d880238-87f0-445d-b90a-4679b1e2ee64
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Diterpenoids > Kaurane diterpenoids
• IUPAC Name: (1S,2S,5R,8S,10S,11R,13R)-10-hydroxy-12,12-dimethyl-6-methylidene-14-oxapentacyclo[11.2.2.15,8.01,11.02,8]octadecane-7,9,16-trione
• SMILES (Canonical): CC1(C2CC(=O)C3(C1C(C(=O)C45C3CCC(C4)C(=C)C5=O)O)CO2)C
• SMILES (Isomeric): CC1([C@H]2CC(=O)[C@@]3([C@@H]1[C@@H](C(=O)[C@]45[C@H]3CC[C@H](C4)C(=C)C5=O)O)CO2)C
• InChI: InChI=1S/C20H24O5/c1-9-10-4-5-11-19(7-10,16(9)23)17(24)14(22)15-18(2,3)13-6-12(21)20(11,15)8-25-13/h10-11,13-15,22H,1,4-8H2,2-3H3/t10-,11-,13-,14+,15-,19+,20-/m1/s1
• InChI Key: LWOAEMJVKDXOEG-GVWZTLLNSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₂₀H₂₄O₅
• Molecular Weight: 344.40 g/mol
• Exact Mass: 344.16237386 g/mol
• Topological Polar Surface Area (TPSA): 80.70 Ų
• XlogP: 1.30

Synonyms

• CHEMBL516668

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
CHEMBL3137262	O60341	LSD1/CoREST complex	94.75%	97.09%
CHEMBL2581	P07339	Cathepsin D	91.36%	98.95%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	90.53%	94.45%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	87.86%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	86.80%	96.09%
CHEMBL2553	Q15418	Ribosomal protein S6 kinase alpha 1	84.74%	85.11%
CHEMBL1994	P08235	Mineralocorticoid receptor	83.76%	100.00%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	81.95%	99.23%
CHEMBL241	Q14432	Phosphodiesterase 3A	81.70%	92.94%
CHEMBL4685	P14902	Indoleamine 2,3-dioxygenase	80.96%	96.38%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	80.57%	95.56%
CHEMBL1937	Q92769	Histone deacetylase 2	80.03%	94.75%

Plants that contains it

• Isodon eriocalyx

Cross-Links

• PubChem: 637474
• LOTUS: LTS0261125
• wikiData: Q105158435