Buxtamine

Details

• Internal ID: 7ac2ab3f-95f7-48aa-8e92-54ea526ad41c
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Triterpenoids
• IUPAC Name: 1-[(1S,3R,6S,8R,11S,12S,14R,15R,16R)-14-hydroxy-12,16-dimethyl-6-(methylamino)-7-methylidene-15-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]ethanone
• SMILES (Canonical): CC(=O)C1C(CC2(C1(CCC34C2CCC5C3(C4)CCC(C5=C)NC)C)C)O
• SMILES (Isomeric): CC(=O)[C@H]1[C@@H](C[C@@]2([C@@]1(CC[C@]34[C@H]2CC[C@@H]5[C@]3(C4)CC[C@@H](C5=C)NC)C)C)O
• InChI: InChI=1S/C24H37NO2/c1-14-16-6-7-19-22(4)12-18(27)20(15(2)26)21(22,3)10-11-24(19)13-23(16,24)9-8-17(14)25-5/h16-20,25,27H,1,6-13H2,2-5H3/t16-,17-,18+,19-,20-,21+,22-,23+,24-/m0/s1
• InChI Key: KTASKRCJBXZGMH-WMYNZDBHSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₄H₃₇NO₂
• Molecular Weight: 371.60 g/mol
• Exact Mass: 371.282429423 g/mol
• Topological Polar Surface Area (TPSA): 49.30 Ų
• XlogP: 4.20

Synonyms

• 4236-73-1
• Buxtauine
• 16alpha-Hydroxy-14-methyl-3beta-methylamino-4-methylene-9,19-cyclo-5alpha-pregnan-20-one
• 1-[(1S,3R,6S,8R,11S,12S,14R,15R,16R)-14-hydroxy-12,16-dimethyl-6-(methylamino)-7-methylidene-15-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]ethanone
• Buxtauin M (Buxtamine)
• CHEMBL3391816
• AKOS037514576
• Q-100472

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
CHEMBL1293255	P15428	15-hydroxyprostaglandin dehydrogenase [NAD+]	96.65%	83.57%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	95.98%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	92.01%	96.09%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	90.69%	94.45%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	89.33%	96.95%
CHEMBL340	P08684	Cytochrome P450 3A4	89.09%	91.19%
CHEMBL1293267	Q9HC97	G-protein coupled receptor 35	87.22%	89.34%
CHEMBL4187	Q99250	Sodium channel protein type II alpha subunit	86.57%	95.50%
CHEMBL1907602	P06493	Cyclin-dependent kinase 1/cyclin B1	86.45%	91.24%
CHEMBL2581	P07339	Cathepsin D	85.52%	98.95%
CHEMBL1994	P08235	Mineralocorticoid receptor	84.01%	100.00%
CHEMBL1907600	Q00535	Cyclin-dependent kinase 5/CDK5 activator 1	83.58%	93.03%
CHEMBL4685	P14902	Indoleamine 2,3-dioxygenase	83.22%	96.38%
CHEMBL2111367	P27986	PI3-kinase p110-alpha/p85-alpha	83.02%	94.33%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	81.92%	95.56%
CHEMBL1977	P11473	Vitamin D receptor	81.70%	99.43%
CHEMBL253	P34972	Cannabinoid CB2 receptor	81.65%	97.25%
CHEMBL4246	P42680	Tyrosine-protein kinase TEC	81.45%	82.05%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	81.23%	95.50%

Plants that contains it

• Buxus microphylla
• Buxus sempervirens
• Buxus wallichiana

Cross-Links

• PubChem: 12305373
• LOTUS: LTS0214407
• wikiData: Q105145689