Norerythrostachaldine

Details

• Internal ID: 154ce3f8-3324-49ae-82d7-c1751594ad89
• Taxonomy: Lipids and lipid-like molecules > Steroids and steroid derivatives > Hydroxysteroids > 6-hydroxysteroids
• IUPAC Name: 2-(methylamino)ethyl (2E)-2-[(1R,4aS,4bR,7S,8R,8aR,10S,10aS)-8-formyl-7,10-dihydroxy-1,4b,8-trimethyl-3,4,4a,5,6,7,8a,9,10,10a-decahydro-1H-phenanthren-2-ylidene]acetate
• InChI: InChI=1S/C23H37NO5/c1-14-15(11-20(28)29-10-9-24-4)5-6-16-21(14)17(26)12-18-22(16,2)8-7-19(27)23(18,3)13-25/h11,13-14,16-19,21,24,26-27H,5-10,12H2,1-4H3/b15-11+/t14-,16-,17-,18+,19-,21-,22+,23+/m0/s1
• InChI Key: UYLBTGMINJIZAG-PQTOTZOPSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₃H₃₇NO₅
• Molecular Weight: 407.50 g/mol
• Exact Mass: 407.26717328 g/mol
• Topological Polar Surface Area (TPSA): 95.90 Ų
• XlogP: 2.10

Synonyms

• 55729-25-4
• 2-(methylamino)ethyl (2E)-2-[(1R,4aS,4bR,7S,8R,8aR,10S,10aS)-8-formyl-7,10-dihydroxy-1,4b,8-trimethyl-3,4,4a,5,6,7,8a,9,10,10a-decahydro-1H-phenanthren-2-ylidene]acetate
• NSC179178
• NSC 179178
• NSC-179178
• B630654K031
• AC1NQYAX
• CHEBI:7626
• DTXSID50415100
• C08701
• Q27107544
• Acetic acid,10-dihydroxy-1,4b,8-trimethyl-2(1H)-phenanthrenylidene)-, 2-(methylamino)ethyl ester, [1R-(1.alpha.,2E,4a.alpha.,4b.beta.,7.beta.,8.beta.,8a.alpha.,10.beta.,10a.beta.)]-

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	98.17%	96.09%
CHEMBL4040	P28482	MAP kinase ERK2	94.31%	83.82%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	92.93%	91.11%
CHEMBL3137262	O60341	LSD1/CoREST complex	92.61%	97.09%
CHEMBL226	P30542	Adenosine A1 receptor	92.45%	95.93%
CHEMBL221	P23219	Cyclooxygenase-1	91.72%	90.17%
CHEMBL4685	P14902	Indoleamine 2,3-dioxygenase	91.72%	96.38%
CHEMBL4187	Q99250	Sodium channel protein type II alpha subunit	88.56%	95.50%
CHEMBL5261	Q7L7X3	Serine/threonine-protein kinase TAO1	88.24%	89.33%
CHEMBL5028	O14672	ADAM10	87.91%	97.50%
CHEMBL3437	Q16853	Amine oxidase, copper containing	84.98%	94.00%
CHEMBL2007	P16234	Platelet-derived growth factor receptor alpha	84.97%	91.07%
CHEMBL3392948	Q9NP59	Solute carrier family 40 member 1	84.54%	95.00%
CHEMBL1907602	P06493	Cyclin-dependent kinase 1/cyclin B1	84.26%	91.24%
CHEMBL2581	P07339	Cathepsin D	84.18%	98.95%
CHEMBL2664	P23526	Adenosylhomocysteinase	82.96%	86.67%
CHEMBL4227	P25090	Lipoxin A4 receptor	82.95%	100.00%
CHEMBL2111367	P27986	PI3-kinase p110-alpha/p85-alpha	82.81%	94.33%
CHEMBL2781	P19634	Sodium/hydrogen exchanger 1	82.74%	90.24%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	82.64%	94.45%
CHEMBL2179	P04062	Beta-glucocerebrosidase	82.61%	85.31%
CHEMBL5163	Q9NY46	Sodium channel protein type III alpha subunit	82.42%	96.90%
CHEMBL299	P17252	Protein kinase C alpha	82.34%	98.03%
CHEMBL1994	P08235	Mineralocorticoid receptor	82.11%	100.00%
CHEMBL3145	P42338	PI3-kinase p110-beta subunit	81.64%	98.75%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	81.55%	95.89%
CHEMBL255	P29275	Adenosine A2b receptor	81.41%	98.59%
CHEMBL5408	Q9UHD2	Serine/threonine-protein kinase TBK1	81.36%	90.48%
CHEMBL6136	O60341	Lysine-specific histone demethylase 1	81.03%	95.58%
CHEMBL2996	Q05655	Protein kinase C delta	80.80%	97.79%

Plants that contains it

• Erythrophleum chlorostachys

Cross-Links

• PubChem: 5281283
• LOTUS: LTS0079753
• wikiData: Q27107544