(20S,25S)-22,26-iminocholesta-5,22(N)-dien-3beta-ol

Details

• Internal ID: adede3c3-c51f-4403-a2f7-d8061715db39
• Taxonomy: Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroidal alkaloids > 22,26-epiminocholestanes
• IUPAC Name: (3S,8S,9S,10R,13S,14S,17R)-10,13-dimethyl-17-[1-[(3S)-3-methyl-2,3,4,5-tetrahydropyridin-6-yl]ethyl]-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
• SMILES (Isomeric): C[C@H]1CCC(=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
• InChI: InChI=1S/C27H43NO/c1-17-5-10-25(28-16-17)18(2)22-8-9-23-21-7-6-19-15-20(29)11-13-26(19,3)24(21)12-14-27(22,23)4/h6,17-18,20-24,29H,5,7-16H2,1-4H3/t17-,18?,20-,21-,22+,23-,24-,26-,27+/m0/s1
• InChI Key: VRBNGKPRTHBEIQ-MAFAIHIWSA-N
• Popularity: 5 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₇H₄₃NO
• Molecular Weight: 397.60 g/mol
• Exact Mass: 397.334464995 g/mol
• Topological Polar Surface Area (TPSA): 32.60 Ų
• XlogP: 5.90

Synonyms

• LMST01150006

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	97.53%	96.09%
CHEMBL226	P30542	Adenosine A1 receptor	96.47%	95.93%
CHEMBL2581	P07339	Cathepsin D	92.55%	98.95%
CHEMBL1994	P08235	Mineralocorticoid receptor	90.95%	100.00%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	89.98%	95.89%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	89.30%	90.71%
CHEMBL4681	P42330	Aldo-keto-reductase family 1 member C3	87.30%	89.05%
CHEMBL261	P00915	Carbonic anhydrase I	85.60%	96.76%
CHEMBL253	P34972	Cannabinoid CB2 receptor	84.59%	97.25%
CHEMBL2140	P48775	Tryptophan 2,3-dioxygenase	83.65%	98.46%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	82.48%	94.45%
CHEMBL5608	Q16288	NT-3 growth factor receptor	81.04%	95.89%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	80.58%	91.11%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	80.57%	95.56%
CHEMBL5103	Q969S8	Histone deacetylase 10	80.31%	90.08%
CHEMBL1293249	Q13887	Kruppel-like factor 5	80.07%	86.33%

Plants that contains it

• Anticlea sibirica
• Solanum leucocarpon
• Veratrum album
• Veratrum dahuricum
• Veratrum maackii
• Veratrum nigrum

Cross-Links

• PubChem: 70699389
• LOTUS: LTS0165276
• wikiData: Q104396343