Schleicherastatin 1

Details

• Internal ID: 8b0491f5-f9af-46df-ae73-69fa5a479f42
• Taxonomy: Lipids and lipid-like molecules > Steroids and steroid derivatives > Stigmastanes and derivatives
• IUPAC Name: (3S,7R,8S,9S,10R,13R,14S,17R)-17-[(2S,3R,5R)-5-ethyl-3-hydroxy-6-methylheptan-2-yl]-7-methoxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol
• SMILES (Canonical): CCC(CC(C(C)C1CCC2C1(CCC3C2C(C=C4C3(CCC(C4)O)C)OC)C)O)C(C)C
• SMILES (Isomeric): CC[C@H](C[C@H]([C@@H](C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2[C@H](C=C4[C@@]3(CC[C@@H](C4)O)C)OC)C)O)C(C)C
• InChI: InChI=1S/C30H52O3/c1-8-20(18(2)3)15-26(32)19(4)23-9-10-24-28-25(12-14-30(23,24)6)29(5)13-11-22(31)16-21(29)17-27(28)33-7/h17-20,22-28,31-32H,8-16H2,1-7H3/t19-,20+,22-,23+,24-,25-,26+,27-,28-,29-,30+/m0/s1
• InChI Key: GDNMTUAJVKFDCM-FWKALQMESA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₃₀H₅₂O₃
• Molecular Weight: 460.70 g/mol
• Exact Mass: 460.39164552 g/mol
• Topological Polar Surface Area (TPSA): 49.70 Ų
• XlogP: 7.40

Synonyms

• CHEMBL481652

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
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	99.22%	96.09%
CHEMBL2581	P07339	Cathepsin D	98.20%	98.95%
CHEMBL253	P34972	Cannabinoid CB2 receptor	93.99%	97.25%
CHEMBL226	P30542	Adenosine A1 receptor	92.69%	95.93%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	91.58%	91.11%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	91.49%	95.89%
CHEMBL221	P23219	Cyclooxygenase-1	91.03%	90.17%
CHEMBL5608	Q16288	NT-3 growth factor receptor	90.82%	95.89%
CHEMBL1994	P08235	Mineralocorticoid receptor	88.95%	100.00%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	88.84%	90.71%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	88.63%	94.45%
CHEMBL3137262	O60341	LSD1/CoREST complex	87.53%	97.09%
CHEMBL4227	P25090	Lipoxin A4 receptor	86.27%	100.00%
CHEMBL1293249	Q13887	Kruppel-like factor 5	85.16%	86.33%
CHEMBL255	P29275	Adenosine A2b receptor	84.91%	98.59%
CHEMBL1871	P10275	Androgen Receptor	80.38%	96.43%

Plants that contains it

• Schleichera oleosa

Cross-Links

• PubChem: 10742654
• LOTUS: LTS0080107
• wikiData: Q105006827