Neosolaspigenin

Details

• Internal ID: f8098395-151c-45c9-8981-9af232fcec5b
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Triterpenoids
• IUPAC Name: (1R,2S,4S,5'S,6S,7S,8R,9S,12S,13R,16S,18S,19S)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-3',16,19-triol
• SMILES (Canonical): CC1CC(C2(C(C3C(O2)CC4C3(CCC5C4CC(C6C5(CCC(C6)O)C)O)C)C)OC1)O
• SMILES (Isomeric): C[C@H]1CC([C@@]2([C@H]([C@H]3[C@@H](O2)C[C@@H]4[C@@]3(CC[C@H]5[C@H]4C[C@@H]([C@@H]6[C@@]5(CC[C@@H](C6)O)C)O)C)C)OC1)O
• InChI: InChI=1S/C27H44O5/c1-14-9-23(30)27(31-13-14)15(2)24-22(32-27)12-19-17-11-21(29)20-10-16(28)5-7-25(20,3)18(17)6-8-26(19,24)4/h14-24,28-30H,5-13H2,1-4H3/t14-,15-,16-,17+,18-,19-,20+,21-,22-,23?,24-,25+,26-,27-/m0/s1
• InChI Key: GDFVLFBHNREYBP-PNVKNHQOSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₇H₄₄O₅
• Molecular Weight: 448.60 g/mol
• Exact Mass: 448.31887450 g/mol
• Topological Polar Surface Area (TPSA): 79.20 Ų
• XlogP: 4.20

Synonyms

• (25S)-5alpha-spirostan-3beta,6alpha,23R-triol
• LMST01080052

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
CHEMBL218	P21554	Cannabinoid CB1 receptor	95.26%	96.61%
CHEMBL204	P00734	Thrombin	94.57%	96.01%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	94.26%	96.09%
CHEMBL1994	P08235	Mineralocorticoid receptor	91.96%	100.00%
CHEMBL241	Q14432	Phosphodiesterase 3A	90.38%	92.94%
CHEMBL1871	P10275	Androgen Receptor	89.63%	96.43%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	89.51%	91.11%
CHEMBL1914	P06276	Butyrylcholinesterase	89.37%	95.00%
CHEMBL4681	P42330	Aldo-keto-reductase family 1 member C3	88.58%	89.05%
CHEMBL242	Q92731	Estrogen receptor beta	88.42%	98.35%
CHEMBL253	P34972	Cannabinoid CB2 receptor	88.28%	97.25%
CHEMBL1163125	O60885	Bromodomain-containing protein 4	87.93%	97.31%
CHEMBL3137262	O60341	LSD1/CoREST complex	87.71%	97.09%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	85.86%	96.95%
CHEMBL1806	P11388	DNA topoisomerase II alpha	84.98%	89.00%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	84.26%	94.45%
CHEMBL4026	P40763	Signal transducer and activator of transcription 3	83.69%	82.69%
CHEMBL237	P41145	Kappa opioid receptor	82.63%	98.10%
CHEMBL5608	Q16288	NT-3 growth factor receptor	82.36%	95.89%
CHEMBL6136	O60341	Lysine-specific histone demethylase 1	82.31%	95.58%
CHEMBL233	P35372	Mu opioid receptor	81.61%	97.93%
CHEMBL4303	P08238	Heat shock protein HSP 90-beta	80.78%	96.77%
CHEMBL1907605	P24864	Cyclin-dependent kinase 2/cyclin E1	80.24%	92.88%
CHEMBL4657	Q6V1X1	Dipeptidyl peptidase VIII	80.00%	97.21%

Plants that contains it

• Solanum torvum

Cross-Links

• PubChem: 52931438
• LOTUS: LTS0179249
• wikiData: Q104395156