N-[(1S,3R,6S,7S,8R,11S,12S,15S,16R)-15-[(1S)-1-(dimethylamino)ethyl]-7-(hydroxymethyl)-7,12,16-trimethyl-6-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]-4-hydroxy-3,5-dimethoxy-N-methylbenzamide

Details

• Internal ID: 73128ec4-443c-4f37-a997-1c3a9ca70292
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Triterpenoids
• IUPAC Name: N-[(1S,3R,6S,7S,8R,11S,12S,15S,16R)-15-[(1S)-1-(dimethylamino)ethyl]-7-(hydroxymethyl)-7,12,16-trimethyl-6-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]-4-hydroxy-3,5-dimethoxy-N-methylbenzamide
• SMILES (Canonical): CC(C1CCC2(C1(CCC34C2CCC5C3(C4)CCC(C5(C)CO)N(C)C(=O)C6=CC(=C(C(=C6)OC)O)OC)C)C)N(C)C
• SMILES (Isomeric): C[C@@H]([C@H]1CC[C@@]2([C@@]1(CC[C@]34[C@H]2CC[C@@H]5[C@]3(C4)CC[C@@H]([C@@]5(C)CO)N(C)C(=O)C6=CC(=C(C(=C6)OC)O)OC)C)C)N(C)C
• InChI: InChI=1S/C36H56N2O5/c1-22(37(5)6)24-12-14-34(4)28-11-10-27-32(2,21-39)29(13-15-35(27)20-36(28,35)17-16-33(24,34)3)38(7)31(41)23-18-25(42-8)30(40)26(19-23)43-9/h18-19,22,24,27-29,39-40H,10-17,20-21H2,1-9H3/t22-,24+,27-,28-,29-,32-,33+,34-,35+,36-/m0/s1
• InChI Key: HIEGBZPNSCMIJU-IHXOVPCESA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₃₆H₅₆N₂O₅
• Molecular Weight: 596.80 g/mol
• Exact Mass: 596.41892289 g/mol
• Topological Polar Surface Area (TPSA): 82.50 Ų
• XlogP: 7.00

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
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	98.29%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	97.77%	96.09%
CHEMBL204	P00734	Thrombin	95.98%	96.01%
CHEMBL3492	P49721	Proteasome Macropain subunit	94.09%	90.24%
CHEMBL3145	P42338	PI3-kinase p110-beta subunit	92.04%	98.75%
CHEMBL3060	Q9Y345	Glycine transporter 2	91.89%	99.17%
CHEMBL253	P34972	Cannabinoid CB2 receptor	91.84%	97.25%
CHEMBL1255126	O15151	Protein Mdm4	91.78%	90.20%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	90.29%	92.62%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	89.83%	95.56%
CHEMBL2535	P11166	Glucose transporter	89.73%	98.75%
CHEMBL5608	Q16288	NT-3 growth factor receptor	88.90%	95.89%
CHEMBL4208	P20618	Proteasome component C5	88.88%	90.00%
CHEMBL2581	P07339	Cathepsin D	88.00%	98.95%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	87.58%	95.89%
CHEMBL5469	Q14289	Protein tyrosine kinase 2 beta	86.10%	91.03%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	84.22%	90.71%
CHEMBL340	P08684	Cytochrome P450 3A4	84.10%	91.19%
CHEMBL1806	P11388	DNA topoisomerase II alpha	83.76%	89.00%
CHEMBL3807	P17706	T-cell protein-tyrosine phosphatase	83.66%	93.00%
CHEMBL1293255	P15428	15-hydroxyprostaglandin dehydrogenase [NAD+]	83.56%	83.57%
CHEMBL3137262	O60341	LSD1/CoREST complex	82.27%	97.09%
CHEMBL1994	P08235	Mineralocorticoid receptor	81.14%	100.00%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	80.04%	96.95%

Plants that contains it

• Buxus papillosa

Cross-Links

• PubChem: 10326189
• LOTUS: LTS0103380
• wikiData: Q104888355