2-Azabicyclo[16.3.1]docosa-1(22),4,6,10,18,20-hexaen-3-one, 9-[(aminocarbonyl)oxy]-20,22-dihydroxy-13,14,17-trimethoxy-4,8,10,12,16-pentamethyl-

Details

• Internal ID: 6b5c84ed-2d8b-4201-bb6b-bebe0435187e
• Taxonomy: Phenylpropanoids and polyketides > Macrolactams
• IUPAC Name: [(4Z,6Z,10Z)-20,22-dihydroxy-13,14,17-trimethoxy-4,8,10,12,16-pentamethyl-3-oxo-2-azabicyclo[16.3.1]docosa-1(21),4,6,10,18(22),19-hexaen-9-yl] carbamate
• SMILES (Canonical): CC1CC(C(C(C=C(C(C(C=CC=C(C(=O)NC2=CC(=CC(=C2O)C1OC)O)C)C)OC(=O)N)C)C)OC)OC
• SMILES (Isomeric): CC1CC(C(C(/C=C(\C(C(/C=C\C=C(/C(=O)NC2=CC(=CC(=C2O)C1OC)O)\C)C)OC(=O)N)/C)C)OC)OC
• InChI: InChI=1S/C30H44N2O8/c1-16-10-9-11-17(2)29(35)32-23-15-21(33)14-22(25(23)34)27(38-7)20(5)13-24(37-6)28(39-8)19(4)12-18(3)26(16)40-30(31)36/h9-12,14-16,19-20,24,26-28,33-34H,13H2,1-8H3,(H2,31,36)(H,32,35)/b10-9-,17-11-,18-12-
• InChI Key: SVSFCSOFEPJFSF-CIELKHGCSA-N
• Popularity: 7 references in papers

Physical and Chemical Properties

• Molecular Formula: C₃₀H₄₄N₂O₈
• Molecular Weight: 560.70 g/mol
• Exact Mass: 560.30976637 g/mol
• Topological Polar Surface Area (TPSA): 150.00 Ų
• XlogP: 3.60

Synonyms

• 2-Azabicyclo[16.3.1]docosa-1(22),4,6,10,18,20-hexaen-3-one, 9-[(aminocarbonyl)oxy]-20,22-dihydroxy-13,14,17-trimethoxy-4,8,10,12,16-pentamethyl-
• NSC330500
• 73341-73-8
• [(4Z,6Z,10Z)-20,22-Dihydroxy-13,14,17-trimethoxy-4,8,10,12,16-pentamethyl-3-oxo-2-azabicyclo[16.3.1]docosa-1(21),4,6,10,18(22),19-hexaen-9-yl] carbamate
• [(8Z,12Z,14Z)-20,22-dihydroxy-2,5,6-trimethoxy-3,7,9,11,15-pentamethyl-16-oxo-17-azabicyclo[16.3.1]docosa-1(22),8,12,14,18,20-hexaen-10-yl] carbamate

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	98.87%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	98.45%	96.09%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	97.07%	85.14%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	95.47%	94.45%
CHEMBL241	Q14432	Phosphodiesterase 3A	95.27%	92.94%
CHEMBL3137262	O60341	LSD1/CoREST complex	95.17%	97.09%
CHEMBL2581	P07339	Cathepsin D	91.36%	98.95%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	91.04%	95.56%
CHEMBL1293249	Q13887	Kruppel-like factor 5	88.67%	86.33%
CHEMBL2007	P16234	Platelet-derived growth factor receptor alpha	87.21%	91.07%
CHEMBL3922	P50579	Methionine aminopeptidase 2	86.94%	97.28%
CHEMBL3880	P07900	Heat shock protein HSP 90-alpha	85.91%	96.21%
CHEMBL230	P35354	Cyclooxygenase-2	85.65%	89.63%
CHEMBL1907600	Q00535	Cyclin-dependent kinase 5/CDK5 activator 1	85.02%	93.03%
CHEMBL3864	Q06124	Protein-tyrosine phosphatase 2C	84.16%	94.42%
CHEMBL1937	Q92769	Histone deacetylase 2	83.77%	94.75%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	83.67%	99.23%
CHEMBL5852	Q96P65	Pyroglutamylated RFamide peptide receptor	83.27%	85.00%
CHEMBL5608	Q16288	NT-3 growth factor receptor	83.18%	95.89%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	82.89%	96.95%
CHEMBL340	P08684	Cytochrome P450 3A4	82.69%	91.19%
CHEMBL253	P34972	Cannabinoid CB2 receptor	82.42%	97.25%
CHEMBL5469	Q14289	Protein tyrosine kinase 2 beta	80.74%	91.03%
CHEMBL211	P08172	Muscarinic acetylcholine receptor M2	80.43%	94.97%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 5778325
• LOTUS: LTS0130481
• wikiData: Q77385444