31-hydroxybuxamine B

Details

• Internal ID: e7b0d40c-26b1-457f-bde4-2f1520d68f8f
• Taxonomy: Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroidal alkaloids > Buxus alkaloids
• IUPAC Name: [(6S,7S,8R,11R,12S,15S,16R)-6-(dimethylamino)-15-[(1S)-1-(dimethylamino)ethyl]-7,12,16-trimethyl-7-tetracyclo[9.7.0.03,8.012,16]octadeca-1(18),2-dienyl]methanol
• SMILES (Canonical): CC(C1CCC2(C1(CC=C3C2CCC4C(=C3)CCC(C4(C)CO)N(C)C)C)C)N(C)C
• SMILES (Isomeric): C[C@@H]([C@H]1CC[C@@]2([C@@]1(CC=C3[C@H]2CC[C@@H]4C(=C3)CC[C@@H]([C@@]4(C)CO)N(C)C)C)C)N(C)C
• InChI: InChI=1S/C28H48N2O/c1-19(29(5)6)22-14-16-28(4)24-11-10-23-20(17-21(24)13-15-27(22,28)3)9-12-25(30(7)8)26(23,2)18-31/h13,17,19,22-25,31H,9-12,14-16,18H2,1-8H3/t19-,22+,23+,24+,25-,26-,27+,28-/m0/s1
• InChI Key: MUFZARSYFKWQNK-DSJRXEMUSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₂₈H₄₈N₂O
• Molecular Weight: 428.70 g/mol
• Exact Mass: 428.376664159 g/mol
• Topological Polar Surface Area (TPSA): 26.70 Ų
• XlogP: 5.10

Synonyms

There are no found synonyms.

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	97.52%	96.09%
CHEMBL253	P34972	Cannabinoid CB2 receptor	97.06%	97.25%
CHEMBL2581	P07339	Cathepsin D	92.34%	98.95%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	91.51%	91.11%
CHEMBL3137262	O60341	LSD1/CoREST complex	90.16%	97.09%
CHEMBL226	P30542	Adenosine A1 receptor	89.12%	95.93%
CHEMBL2996	Q05655	Protein kinase C delta	88.58%	97.79%
CHEMBL1994	P08235	Mineralocorticoid receptor	88.00%	100.00%
CHEMBL5608	Q16288	NT-3 growth factor receptor	87.21%	95.89%
CHEMBL1937	Q92769	Histone deacetylase 2	84.10%	94.75%
CHEMBL2553	Q15418	Ribosomal protein S6 kinase alpha 1	82.09%	85.11%
CHEMBL221	P23219	Cyclooxygenase-1	81.47%	90.17%
CHEMBL1977	P11473	Vitamin D receptor	81.01%	99.43%
CHEMBL268	P43235	Cathepsin K	80.82%	96.85%
CHEMBL1871	P10275	Androgen Receptor	80.03%	96.43%

Plants that contains it

• Buxus hildebrandtii
• Piper macropiper

Cross-Links

• PubChem: 101533042
• LOTUS: LTS0212153
• wikiData: Q105186176