Buxasamarine

Details

• Internal ID: b0cc3c59-753e-4657-8000-09ca49923cd2
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Triterpenoids
• IUPAC Name: (1S,3S,6S,8R,11S,12S,14R,15S,16R)-6-(dimethylamino)-7,7,12,16-tetramethyl-15-[(1S)-1-(methylamino)ethyl]pentacyclo[9.7.0.01,3.03,8.012,16]octadec-4-en-14-ol
• SMILES (Canonical): CC(C1C(CC2(C1(CCC34C2CCC5C3(C4)C=CC(C5(C)C)N(C)C)C)C)O)NC
• SMILES (Isomeric): C[C@@H]([C@H]1[C@@H](C[C@@]2([C@@]1(CC[C@]34[C@H]2CC[C@@H]5[C@]3(C4)C=C[C@@H](C5(C)C)N(C)C)C)C)O)NC
• InChI: InChI=1S/C27H46N2O/c1-17(28-6)22-18(30)15-25(5)20-10-9-19-23(2,3)21(29(7)8)11-12-26(19)16-27(20,26)14-13-24(22,25)4/h11-12,17-22,28,30H,9-10,13-16H2,1-8H3/t17-,18+,19-,20-,21-,22-,24+,25-,26+,27-/m0/s1
• InChI Key: RFIGBNKPBPAHJJ-ZUDQDPCPSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₂₇H₄₆N₂O
• Molecular Weight: 414.70 g/mol
• Exact Mass: 414.361014095 g/mol
• Topological Polar Surface Area (TPSA): 35.50 Ų
• XlogP: 6.30

Synonyms

• CHEMBL463413

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	97.70%	96.09%
CHEMBL253	P34972	Cannabinoid CB2 receptor	94.74%	97.25%
CHEMBL268	P43235	Cathepsin K	94.35%	96.85%
CHEMBL221	P23219	Cyclooxygenase-1	93.60%	90.17%
CHEMBL4303	P08238	Heat shock protein HSP 90-beta	92.68%	96.77%
CHEMBL3837	P07711	Cathepsin L	89.56%	96.61%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	88.69%	91.11%
CHEMBL3137262	O60341	LSD1/CoREST complex	87.88%	97.09%
CHEMBL2581	P07339	Cathepsin D	86.91%	98.95%
CHEMBL4685	P14902	Indoleamine 2,3-dioxygenase	85.46%	96.38%
CHEMBL4482	O96013	Serine/threonine-protein kinase PAK 4	85.27%	95.42%
CHEMBL5608	Q16288	NT-3 growth factor receptor	85.21%	95.89%
CHEMBL1293255	P15428	15-hydroxyprostaglandin dehydrogenase [NAD+]	84.34%	83.57%
CHEMBL4026	P40763	Signal transducer and activator of transcription 3	83.80%	82.69%
CHEMBL1994	P08235	Mineralocorticoid receptor	83.56%	100.00%
CHEMBL3430907	Q96GD4	Aurora kinase B/Inner centromere protein	82.83%	97.50%
CHEMBL5469	Q14289	Protein tyrosine kinase 2 beta	81.58%	91.03%
CHEMBL226	P30542	Adenosine A1 receptor	81.09%	95.93%
CHEMBL4227	P25090	Lipoxin A4 receptor	80.18%	100.00%

Plants that contains it

• Buxus balearica

Cross-Links

• PubChem: 10047438
• LOTUS: LTS0144452
• wikiData: Q104888870