Balsaminagenin A

Details

• Internal ID: 749378da-ea6b-4bcd-9d1b-657ce833ac45
• Taxonomy: Lipids and lipid-like molecules > Steroids and steroid derivatives > Cucurbitacins
• IUPAC Name: (3S,4S,7S,8R,9S,10S,13R,14S,17R)-4-(hydroxymethyl)-17-[(E,2R)-6-hydroxy-6-methylhept-4-en-2-yl]-4,9,13,14-tetramethyl-2,3,7,8,10,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene-3,7-diol
• SMILES (Canonical): CC(CC=CC(C)(C)O)C1CCC2(C1(CCC3(C2C(C=C4C3CCC(C4(C)CO)O)O)C)C)C
• SMILES (Isomeric): C[C@H](C/C=C/C(C)(C)O)[C@H]1CC[C@@]2([C@@]1(CC[C@@]3([C@H]2[C@H](C=C4[C@H]3CC[C@@H]([C@]4(C)CO)O)O)C)C)C
• InChI: InChI=1S/C30H50O4/c1-19(9-8-13-26(2,3)34)20-12-14-30(7)25-23(32)17-22-21(10-11-24(33)28(22,5)18-31)27(25,4)15-16-29(20,30)6/h8,13,17,19-21,23-25,31-34H,9-12,14-16,18H2,1-7H3/b13-8+/t19-,20-,21-,23+,24+,25-,27+,28-,29-,30+/m1/s1
• InChI Key: HNKIJKIXTVRGHM-LJCAWPEMSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₃₀H₅₀O₄
• Molecular Weight: 474.70 g/mol
• Exact Mass: 474.37091007 g/mol
• Topological Polar Surface Area (TPSA): 80.90 Ų
• XlogP: 5.60

Synonyms

• CHEMBL596459

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	98.31%	97.25%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	96.90%	96.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	96.87%	91.11%
CHEMBL1977	P11473	Vitamin D receptor	94.02%	99.43%
CHEMBL2996	Q05655	Protein kinase C delta	92.45%	97.79%
CHEMBL5608	Q16288	NT-3 growth factor receptor	91.74%	95.89%
CHEMBL2581	P07339	Cathepsin D	90.30%	98.95%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	88.58%	95.56%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	87.82%	94.45%
CHEMBL3137262	O60341	LSD1/CoREST complex	87.66%	97.09%
CHEMBL5888	Q99558	Mitogen-activated protein kinase kinase kinase 14	87.45%	100.00%
CHEMBL1994	P08235	Mineralocorticoid receptor	85.82%	100.00%
CHEMBL3807	P17706	T-cell protein-tyrosine phosphatase	84.95%	93.00%
CHEMBL4227	P25090	Lipoxin A4 receptor	84.74%	100.00%
CHEMBL5469	Q14289	Protein tyrosine kinase 2 beta	84.39%	91.03%
CHEMBL2007	P16234	Platelet-derived growth factor receptor alpha	83.16%	91.07%
CHEMBL2885	P07451	Carbonic anhydrase III	83.15%	87.45%
CHEMBL1937	Q92769	Histone deacetylase 2	82.65%	94.75%
CHEMBL2274	Q9H228	Sphingosine 1-phosphate receptor Edg-8	81.22%	100.00%
CHEMBL299	P17252	Protein kinase C alpha	80.57%	98.03%
CHEMBL3892	Q99500	Sphingosine 1-phosphate receptor Edg-3	80.45%	97.29%

Plants that contains it

• Momordica balsamina

Cross-Links

• PubChem: 46226691
• LOTUS: LTS0176605
• wikiData: Q105005793