(3S,8S,9S,10R,13S,14S,17S)-17-[(1R)-1-hydroxy-1-[(2R,5S)-5-methylpiperidin-2-yl]ethyl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol

Details

• Internal ID: 63586f6f-723f-4374-8274-68f9b995a7b6
• Taxonomy: Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroidal alkaloids > 22,26-epiminocholestanes
• IUPAC Name: (3S,8S,9S,10R,13S,14S,17S)-17-[(1R)-1-hydroxy-1-[(2R,5S)-5-methylpiperidin-2-yl]ethyl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol
• SMILES (Canonical): CC1CCC(NC1)C(C)(C2CCC3C2(CCC4C3CC=C5C4(CCC(C5)O)C)C)O
• SMILES (Isomeric): C[C@H]1CC[C@@H](NC1)[C@@](C)([C@H]2CC[C@@H]3[C@@]2(CC[C@H]4[C@H]3CC=C5[C@@]4(CC[C@@H](C5)O)C)C)O
• InChI: InChI=1S/C27H45NO2/c1-17-5-10-24(28-16-17)27(4,30)23-9-8-21-20-7-6-18-15-19(29)11-13-25(18,2)22(20)12-14-26(21,23)3/h6,17,19-24,28-30H,5,7-16H2,1-4H3/t17-,19-,20-,21-,22-,23-,24+,25-,26-,27+/m0/s1
• InChI Key: IYNBEJALSUEFDB-DVKCRANESA-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): 52.50 Ų
• XlogP: 5.10

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:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL253	P34972	Cannabinoid CB2 receptor	96.13%	97.25%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	95.79%	96.09%
CHEMBL2581	P07339	Cathepsin D	93.39%	98.95%
CHEMBL1937	Q92769	Histone deacetylase 2	92.58%	94.75%
CHEMBL3137262	O60341	LSD1/CoREST complex	91.79%	97.09%
CHEMBL2996	Q05655	Protein kinase C delta	91.54%	97.79%
CHEMBL1994	P08235	Mineralocorticoid receptor	90.27%	100.00%
CHEMBL4681	P42330	Aldo-keto-reductase family 1 member C3	90.09%	89.05%
CHEMBL3045	P05771	Protein kinase C beta	88.98%	97.63%
CHEMBL1871	P10275	Androgen Receptor	87.66%	96.43%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	85.29%	91.11%
CHEMBL5697	Q9GZT9	Egl nine homolog 1	84.91%	93.40%
CHEMBL5469	Q14289	Protein tyrosine kinase 2 beta	84.44%	91.03%
CHEMBL4026	P40763	Signal transducer and activator of transcription 3	83.65%	82.69%
CHEMBL3975	P09467	Fructose-1,6-bisphosphatase	83.18%	92.95%
CHEMBL1907605	P24864	Cyclin-dependent kinase 2/cyclin E1	82.79%	92.88%
CHEMBL3351	Q13085	Acetyl-CoA carboxylase 1	82.39%	93.04%
CHEMBL5608	Q16288	NT-3 growth factor receptor	82.31%	95.89%
CHEMBL226	P30542	Adenosine A1 receptor	81.81%	95.93%
CHEMBL2959	Q08881	Tyrosine-protein kinase ITK/TSK	81.66%	95.00%
CHEMBL3192	Q9BY41	Histone deacetylase 8	81.54%	93.99%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	81.40%	94.45%
CHEMBL1902	P62942	FK506-binding protein 1A	80.67%	97.05%
CHEMBL299	P17252	Protein kinase C alpha	80.09%	98.03%

Plants that contains it

• Veratrum taliense

Cross-Links

• PubChem: 101255529
• LOTUS: LTS0128289
• wikiData: Q105122831