Cyclovirobuxeine A

Details

• Internal ID: d0ab0629-ba56-466b-a177-af315f08b3fa
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Triterpenoids
• IUPAC Name: (1S,3R,6S,8R,11S,12S,14R,15S,16R)-6-(dimethylamino)-15-[(1S)-1-(dimethylamino)ethyl]-7,7,12,16-tetramethylpentacyclo[9.7.0.01,3.03,8.012,16]octadec-9-en-14-ol
• SMILES (Canonical): CC(C1C(CC2(C1(CCC34C2C=CC5C3(C4)CCC(C5(C)C)N(C)C)C)C)O)N(C)C
• SMILES (Isomeric): C[C@@H]([C@H]1[C@@H](C[C@@]2([C@@]1(CC[C@]34[C@H]2C=C[C@@H]5[C@]3(C4)CC[C@@H](C5(C)C)N(C)C)C)C)O)N(C)C
• InChI: InChI=1S/C28H48N2O/c1-18(29(6)7)23-19(31)16-26(5)21-11-10-20-24(2,3)22(30(8)9)12-13-27(20)17-28(21,27)15-14-25(23,26)4/h10-11,18-23,31H,12-17H2,1-9H3/t18-,19+,20-,21-,22-,23-,25+,26-,27+,28-/m0/s1
• InChI Key: UVWOWJBPZRXVCO-FUWUEERMSA-N
• Popularity: 0 references 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: 5.70

Synonyms

• NSC 674619
• 7727-91-5
• 7-(Dimethylamino)-1-(1-(dimethylamino)ethyl)-3a,6,6,12a-tetramethyl-2,3,3a,3b,5a,6,7,8,9,11,12,12a-dodecahydro-1H-cyclopenta(a)cyclopropa(e)phenanthren-2-ol
• NSC674619
• SCHEMBL2380888
• NSC-674619
• 9, 3,20-bis(dimethylamino)-4,4,14-trimethyl- [3.beta.,5.alpha.,16.alpha.,20S]-

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	97.54%	96.09%
CHEMBL253	P34972	Cannabinoid CB2 receptor	92.86%	97.25%
CHEMBL226	P30542	Adenosine A1 receptor	90.43%	95.93%
CHEMBL221	P23219	Cyclooxygenase-1	89.90%	90.17%
CHEMBL3137262	O60341	LSD1/CoREST complex	89.16%	97.09%
CHEMBL1994	P08235	Mineralocorticoid receptor	88.11%	100.00%
CHEMBL204	P00734	Thrombin	87.90%	96.01%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	86.24%	91.11%
CHEMBL268	P43235	Cathepsin K	85.08%	96.85%
CHEMBL2581	P07339	Cathepsin D	84.35%	98.95%
CHEMBL1293255	P15428	15-hydroxyprostaglandin dehydrogenase [NAD+]	83.80%	83.57%
CHEMBL1914	P06276	Butyrylcholinesterase	83.16%	95.00%
CHEMBL5608	Q16288	NT-3 growth factor receptor	82.59%	95.89%
CHEMBL1871	P10275	Androgen Receptor	82.02%	96.43%
CHEMBL4227	P25090	Lipoxin A4 receptor	81.23%	100.00%
CHEMBL237	P41145	Kappa opioid receptor	80.71%	98.10%

Plants that contains it

• Buxus papillosa
• Buxus sempervirens

Cross-Links

• PubChem: 384607
• LOTUS: LTS0258090
• wikiData: Q104888889