Laxiflorin M

Details

• Internal ID: bcbf90a3-45f4-4471-b367-b6e1539e44d5
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Diterpenoids > Kaurane diterpenoids
• IUPAC Name: [(1S,2S,5S,7R,8S,10S,11R,13R)-5,10-dihydroxy-12,12-dimethyl-6-methylidene-9,16-dioxo-14-oxapentacyclo[11.2.2.15,8.01,11.02,8]octadecan-7-yl] acetate
• SMILES (Canonical): CC(=O)OC1C(=C)C2(CCC3C1(C2)C(=O)C(C4C35COC(C4(C)C)CC5=O)O)O
• SMILES (Isomeric): CC(=O)O[C@@H]1C(=C)[C@@]2(CC[C@@H]3[C@]1(C2)C(=O)[C@H]([C@H]4[C@]35CO[C@@H](C4(C)C)CC5=O)O)O
• InChI: InChI=1S/C22H28O7/c1-10-18(29-11(2)23)21-8-20(10,27)6-5-12(21)22-9-28-14(7-13(22)24)19(3,4)16(22)15(25)17(21)26/h12,14-16,18,25,27H,1,5-9H2,2-4H3/t12-,14-,15+,16-,18-,20+,21-,22-/m1/s1
• InChI Key: SKMNKANUBIXNBF-UEVALPNXSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₂₂H₂₈O₇
• Molecular Weight: 404.50 g/mol
• Exact Mass: 404.18350323 g/mol
• Topological Polar Surface Area (TPSA): 110.00 Ų
• XlogP: -0.50

Synonyms

• CHEMBL517331

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
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	98.24%	91.11%
CHEMBL2581	P07339	Cathepsin D	93.22%	98.95%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	92.93%	94.45%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	91.68%	96.09%
CHEMBL340	P08684	Cytochrome P450 3A4	89.75%	91.19%
CHEMBL3137262	O60341	LSD1/CoREST complex	89.27%	97.09%
CHEMBL1293249	Q13887	Kruppel-like factor 5	86.82%	86.33%
CHEMBL1994	P08235	Mineralocorticoid receptor	85.78%	100.00%
CHEMBL241	Q14432	Phosphodiesterase 3A	84.10%	92.94%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	82.88%	92.62%
CHEMBL4026	P40763	Signal transducer and activator of transcription 3	82.35%	82.69%
CHEMBL1806	P11388	DNA topoisomerase II alpha	82.06%	89.00%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	81.78%	99.23%
CHEMBL2007	P16234	Platelet-derived growth factor receptor alpha	81.35%	91.07%
CHEMBL2094127	P06493	Cyclin-dependent kinase 1/cyclin B	81.15%	96.00%
CHEMBL4051	P13569	Cystic fibrosis transmembrane conductance regulator	80.36%	95.71%
CHEMBL1907602	P06493	Cyclin-dependent kinase 1/cyclin B1	80.32%	91.24%

Plants that contains it

• Isodon eriocalyx

Cross-Links

• PubChem: 12967179
• LOTUS: LTS0143734
• wikiData: Q105254925