Balsaminol A

Details

• Internal ID: bc3b0f62-b34a-4c2a-b4a2-3e3524eb644a
• 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-[(2R,4R)-4-hydroxy-6-methylhept-5-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(C=C(C)C)O)C1CCC2(C1(CCC3(C2C(C=C4C3CCC(C4(C)CO)O)O)C)C)C
• SMILES (Isomeric): C[C@H](C[C@H](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/c1-18(2)14-20(32)15-19(3)21-10-11-30(7)26-24(33)16-23-22(8-9-25(34)28(23,5)17-31)27(26,4)12-13-29(21,30)6/h14,16,19-22,24-26,31-34H,8-13,15,17H2,1-7H3/t19-,20+,21-,22-,24+,25+,26-,27+,28-,29-,30+/m1/s1
• InChI Key: AVFNYXHRDYAHNF-HEVJPHJFSA-N
• Popularity: 3 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: 6.10

Synonyms

• XN2W8NF8BB
• 1189131-51-8
• (3beta,4beta,7beta,9beta,10alpha,23R)-4-(Hydroxymethyl)-4,9,14-trimethyl-19-norcholesta-5,24-diene-3,7,23-triol
• 19-Norcholesta-5,24-diene-3,7,23-triol, 4-(hydroxymethyl)-4,9,14-trimethyl-, (3beta,4beta,7beta,9beta,10alpha,23R)-
• (1R,3aS,3bR,4S,6S,7S,9aS,9bS,11aR)-1-((2R,4R)-4-Hydroxy-6-methylhept-5-en-2-yl)-6-(hydroxymethyl)-3a,6,9b,11a-tetramethyl-1H,2H,3H,3ah,3bh,4H,6H,7H,8H,9H,9ah,9bh,10H,11H,11ah-cyclopenta(a)phenanthrene-4,7-diol
• (1R,3aS,3bR,4S,6S,7S,9aS,9bS,11aR)-1-[(2R,4R)-4-hydroxy-6-methylhept-5-en-2-yl]-6-(hydroxymethyl)-3a,6,9b,11a-tetramethyl-1H,2H,3H,3aH,3bH,4H,6H,7H,8H,9H,9aH,9bH,10H,11H,11aH-cyclopenta[a]phenanthrene-4,7-diol
• UNII-XN2W8NF8BB
• CHEMBL1078436
• DTXSID30659646
• Q4852546

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	97.82%	96.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	97.32%	91.11%
CHEMBL253	P34972	Cannabinoid CB2 receptor	97.00%	97.25%
CHEMBL2581	P07339	Cathepsin D	94.40%	98.95%
CHEMBL2996	Q05655	Protein kinase C delta	89.48%	97.79%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	87.66%	94.45%
CHEMBL5608	Q16288	NT-3 growth factor receptor	87.10%	95.89%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	86.00%	95.56%
CHEMBL1994	P08235	Mineralocorticoid receptor	85.92%	100.00%
CHEMBL4227	P25090	Lipoxin A4 receptor	85.31%	100.00%
CHEMBL3137262	O60341	LSD1/CoREST complex	85.01%	97.09%
CHEMBL299	P17252	Protein kinase C alpha	83.60%	98.03%
CHEMBL221	P23219	Cyclooxygenase-1	82.79%	90.17%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	82.33%	95.89%
CHEMBL3807	P17706	T-cell protein-tyrosine phosphatase	81.76%	93.00%
CHEMBL2274	Q9H228	Sphingosine 1-phosphate receptor Edg-8	81.28%	100.00%
CHEMBL4187	Q99250	Sodium channel protein type II alpha subunit	80.38%	95.50%

Plants that contains it

• Momordica balsamina

Cross-Links

• PubChem: 44607276
• LOTUS: LTS0247515
• wikiData: Q4852546