Brasilicardin A

Details

• Internal ID: 2ab1dcbf-0337-4878-bd42-3562efe626fb
• Taxonomy: Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroidal glycosides
• IUPAC Name: (2S,3S)-4-[(1S,4aS,4bS,6S,7S,8aS,10aS)-6-[(2S,3R,4S,5S,6S)-4-[(2S,3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-hydroxy-5-(3-hydroxybenzoyl)oxy-6-methyloxan-2-yl]oxy-7-hydroxy-2,4b,8,8,10a-pentamethyl-4,4a,5,6,7,8a,9,10-octahydro-1H-phenanthren-1-yl]-2-amino-3-methoxybutanoic acid
• InChI: InChI=1S/C45H68N2O16/c1-20-12-13-30-44(6,25(20)17-26(58-8)31(46)39(55)56)15-14-29-43(4,5)38(54)27(18-45(29,30)7)60-42-35(53)37(36(21(2)59-42)62-40(57)23-10-9-11-24(50)16-23)63-41-32(47-22(3)49)34(52)33(51)28(19-48)61-41/h9-12,16,21,25-38,41-42,48,50-54H,13-15,17-19,46H2,1-8H3,(H,47,49)(H,55,56)/t21-,25-,26-,27-,28+,29+,30-,31-,32+,33+,34+,35+,36-,37-,38+,41-,42-,44-,45+/m0/s1
• InChI Key: SAZHWKBRJJLWKC-AWWLABOASA-N
• Popularity: 31 references in papers

Physical and Chemical Properties

• Molecular Formula: C₄₅H₆₈N₂O₁₆
• Molecular Weight: 893.00 g/mol
• Exact Mass: 892.45688409 g/mol
• Topological Polar Surface Area (TPSA): 286.00 Ų
• XlogP: -0.30

Synonyms

• SCHEMBL1230719
• (2S,3S)-4-[(1S,4aS,4bS,6S,7S,8aS,10aS)-6-[(2S,3R,4S,5S,6S)-4-[(2S,3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-hydroxy-5-(3-hydroxybenzoyl)oxy-6-methyloxan-2-yl]oxy-7-hydroxy-2,4b,8,8,10a-pentamethyl-4,4a,5,6,7,8a,9,10-octahydro-1H-phenanthren-1-yl]-2-amino-3-methoxybutanoic acid

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
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	99.37%	91.11%
CHEMBL6136	O60341	Lysine-specific histone demethylase 1	98.91%	95.58%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	97.18%	96.09%
CHEMBL2581	P07339	Cathepsin D	96.31%	98.95%
CHEMBL3137262	O60341	LSD1/CoREST complex	96.00%	97.09%
CHEMBL3060	Q9Y345	Glycine transporter 2	94.97%	99.17%
CHEMBL220	P22303	Acetylcholinesterase	94.67%	94.45%
CHEMBL2782	P35610	Acyl coenzyme A:cholesterol acyltransferase 1	94.61%	91.65%
CHEMBL1293249	Q13887	Kruppel-like factor 5	94.22%	86.33%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	93.62%	95.89%
CHEMBL340	P08684	Cytochrome P450 3A4	93.29%	91.19%
CHEMBL226	P30542	Adenosine A1 receptor	92.84%	95.93%
CHEMBL3359	P21462	Formyl peptide receptor 1	91.86%	93.56%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	91.30%	95.56%
CHEMBL3401	O75469	Pregnane X receptor	88.66%	94.73%
CHEMBL245	P20309	Muscarinic acetylcholine receptor M3	88.53%	97.53%
CHEMBL5608	Q16288	NT-3 growth factor receptor	88.51%	95.89%
CHEMBL1806	P11388	DNA topoisomerase II alpha	88.05%	89.00%
CHEMBL3085	P43003	Excitatory amino acid transporter 1	87.19%	94.67%
CHEMBL4581	P52732	Kinesin-like protein 1	85.15%	93.18%
CHEMBL216	P11229	Muscarinic acetylcholine receptor M1	84.13%	94.23%
CHEMBL4973	P43004	Excitatory amino acid transporter 2	83.63%	98.75%
CHEMBL5028	O14672	ADAM10	83.46%	97.50%
CHEMBL1994	P08235	Mineralocorticoid receptor	82.97%	100.00%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	82.42%	99.23%
CHEMBL1821	P08173	Muscarinic acetylcholine receptor M4	82.28%	94.08%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	81.20%	95.50%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	80.69%	97.14%
CHEMBL3476	O15111	Inhibitor of nuclear factor kappa B kinase alpha subunit	80.38%	95.83%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 10463438
• LOTUS: LTS0103458
• wikiData: Q77510807