Laxiflorin K

Details

• Internal ID: 33706f1e-fad0-4f8c-8d5c-36729b544498
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Diterpenoids > Kaurane diterpenoids
• IUPAC Name: (1S,2S,5R,6S,8S,10S,11R,13R)-10-hydroxy-6-(hydroxymethyl)-12,12-dimethyl-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(C5=O)CO)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@H](C5=O)CO)O)CO2)C
• InChI: InChI=1S/C20H26O6/c1-18(2)13-5-12(22)20(8-26-13)11-4-3-9-6-19(11,16(24)10(9)7-21)17(25)14(23)15(18)20/h9-11,13-15,21,23H,3-8H2,1-2H3/t9-,10-,11-,13-,14+,15-,19+,20-/m1/s1
• InChI Key: XZFHMEUZEDXJRJ-UWLOGKIWSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₂₀H₂₆O₆
• Molecular Weight: 362.40 g/mol
• Exact Mass: 362.17293854 g/mol
• Topological Polar Surface Area (TPSA): 101.00 Ų
• XlogP: 0.80

Synonyms

• CHEMBL463051

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	96.30%	97.09%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	92.88%	96.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	92.79%	91.11%
CHEMBL2581	P07339	Cathepsin D	90.96%	98.95%
CHEMBL226	P30542	Adenosine A1 receptor	87.57%	95.93%
CHEMBL253	P34972	Cannabinoid CB2 receptor	87.48%	97.25%
CHEMBL1994	P08235	Mineralocorticoid receptor	85.00%	100.00%
CHEMBL218	P21554	Cannabinoid CB1 receptor	82.62%	96.61%
CHEMBL1293249	Q13887	Kruppel-like factor 5	82.49%	86.33%
CHEMBL1937	Q92769	Histone deacetylase 2	81.56%	94.75%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	80.68%	95.56%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	80.16%	92.62%

Plants that contains it

• Isodon eriocalyx

Cross-Links

• PubChem: 20056082
• LOTUS: LTS0077420
• wikiData: Q105344895