(1S,2R,4R,5'S,6S,7S,8S,9S,12S,13S,16S,18R)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-piperidine]-16-ol

Details

• Internal ID: 106721af-2bdb-4cdc-bcf2-f1d013ea6602
• Taxonomy: Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroidal alkaloids > Spirosolanes and derivatives
• IUPAC Name: (1S,2R,4R,5'S,6S,7S,8S,9S,12S,13S,16S,18R)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-piperidine]-16-ol
• SMILES (Canonical): CC1CCC2(C(C3C(O2)CC4C3(CCC5C4CCC6C5(CCC(C6)O)C)C)C)NC1
• 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]4CC[C@H]6[C@@]5(CC[C@@H](C6)O)C)C)C)NC1
• InChI: InChI=1S/C27H45NO2/c1-16-7-12-27(28-15-16)17(2)24-23(30-27)14-22-20-6-5-18-13-19(29)8-10-25(18,3)21(20)9-11-26(22,24)4/h16-24,28-29H,5-15H2,1-4H3/t16-,17-,18+,19-,20-,21-,22+,23+,24+,25-,26-,27-/m0/s1
• InChI Key: XYNPYHXGMWJBLV-CVXDYHKGSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₇H₄₅NO₂
• Molecular Weight: 415.70 g/mol
• Exact Mass: 415.345029678 g/mol
• Topological Polar Surface Area (TPSA): 41.50 Ų
• XlogP: 6.20

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
No predicted properties yet!

Targets

Proven Targets:

CHEMBL ID	UniProt ID	Name	Min activity	Assay type	Source
CHEMBL4931	Q15125	3-beta-hydroxysteroid-delta(8),delta(7)-isomerase	583 nM	Ki	via Super-PRED
CHEMBL3577	P00352	Aldehyde dehydrogenase 1A1	398.1 nM	Potency	via Super-PRED

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	96.00%	96.09%
CHEMBL3137262	O60341	LSD1/CoREST complex	95.76%	97.09%
CHEMBL204	P00734	Thrombin	95.10%	96.01%
CHEMBL4681	P42330	Aldo-keto-reductase family 1 member C3	92.89%	89.05%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	90.66%	91.11%
CHEMBL1163125	O60885	Bromodomain-containing protein 4	90.21%	97.31%
CHEMBL6136	O60341	Lysine-specific histone demethylase 1	89.91%	95.58%
CHEMBL238	Q01959	Dopamine transporter	89.38%	95.88%
CHEMBL253	P34972	Cannabinoid CB2 receptor	89.30%	97.25%
CHEMBL1994	P08235	Mineralocorticoid receptor	89.01%	100.00%
CHEMBL233	P35372	Mu opioid receptor	87.50%	97.93%
CHEMBL1907605	P24864	Cyclin-dependent kinase 2/cyclin E1	87.21%	92.88%
CHEMBL241	Q14432	Phosphodiesterase 3A	86.79%	92.94%
CHEMBL3045	P05771	Protein kinase C beta	86.15%	97.63%
CHEMBL1871	P10275	Androgen Receptor	85.95%	96.43%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	85.74%	94.45%
CHEMBL237	P41145	Kappa opioid receptor	85.04%	98.10%
CHEMBL4685	P14902	Indoleamine 2,3-dioxygenase	85.03%	96.38%
CHEMBL1907601	P11802	Cyclin-dependent kinase 4/cyclin D1	84.75%	98.99%
CHEMBL5469	Q14289	Protein tyrosine kinase 2 beta	84.02%	91.03%
CHEMBL218	P21554	Cannabinoid CB1 receptor	82.93%	96.61%
CHEMBL4523377	Q86WV6	Stimulator of interferon genes protein	82.57%	95.48%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	82.53%	96.95%
CHEMBL2996	Q05655	Protein kinase C delta	81.79%	97.79%
CHEMBL5608	Q16288	NT-3 growth factor receptor	81.34%	95.89%
CHEMBL4581	P52732	Kinesin-like protein 1	80.95%	93.18%
CHEMBL3922	P50579	Methionine aminopeptidase 2	80.80%	97.28%
CHEMBL3351	Q13085	Acetyl-CoA carboxylase 1	80.77%	93.04%
CHEMBL4482	O96013	Serine/threonine-protein kinase PAK 4	80.65%	95.42%
CHEMBL221	P23219	Cyclooxygenase-1	80.10%	90.17%
CHEMBL242	Q92731	Estrogen receptor beta	80.03%	98.35%

Plants that contains it

• Solanum lycopersicum

Cross-Links

• PubChem: 162940665
• LOTUS: LTS0184108
• wikiData: Q105344574