2-amino-9-N-[17-hydroxy-7,11,14,19-tetramethyl-2,5,9,12,15-pentaoxo-3,10-di(propan-2-yl)-8-oxa-1,4,11,14-tetrazabicyclo[14.3.0]nonadecan-6-yl]-4,6-dimethyl-3-oxo-1-N-(7,10,11,14-tetramethyl-2,5,9,12,15-pentaoxo-3-propan-2-yl-8-oxa-1,4,11,14-tetrazabicyclo[14.3.0]nonadecan-6-yl)phenoxazine-1,9-dicarboxamide

Details

• Internal ID: a94ea11e-1c81-4e49-b1e1-1557f1acddb2
• Taxonomy: Organic acids and derivatives > Peptidomimetics > Depsipeptides > Cyclic depsipeptides
• IUPAC Name: 2-amino-9-N-[17-hydroxy-7,11,14,19-tetramethyl-2,5,9,12,15-pentaoxo-3,10-di(propan-2-yl)-8-oxa-1,4,11,14-tetrazabicyclo[14.3.0]nonadecan-6-yl]-4,6-dimethyl-3-oxo-1-N-(7,10,11,14-tetramethyl-2,5,9,12,15-pentaoxo-3-propan-2-yl-8-oxa-1,4,11,14-tetrazabicyclo[14.3.0]nonadecan-6-yl)phenoxazine-1,9-dicarboxamide
• SMILES (Canonical): CC1CC(C2N1C(=O)C(NC(=O)C(C(OC(=O)C(N(C(=O)CN(C2=O)C)C)C(C)C)C)NC(=O)C3=C4C(=C(C=C3)C)OC5=C(C(=O)C(=C(C5=N4)C(=O)NC6C(OC(=O)C(N(C(=O)CN(C(=O)C7CCCN7C(=O)C(NC6=O)C(C)C)C)C)C)C)N)C)C(C)C)O
• SMILES (Isomeric): CC1CC(C2N1C(=O)C(NC(=O)C(C(OC(=O)C(N(C(=O)CN(C2=O)C)C)C(C)C)C)NC(=O)C3=C4C(=C(C=C3)C)OC5=C(C(=O)C(=C(C5=N4)C(=O)NC6C(OC(=O)C(N(C(=O)CN(C(=O)C7CCCN7C(=O)C(NC6=O)C(C)C)C)C)C)C)N)C)C(C)C)O
• InChI: InChI=1S/C61H84N12O17/c1-25(2)41-57(83)72-21-17-18-35(72)56(82)68(13)23-37(75)70(15)31(10)60(86)88-32(11)44(55(81)64-41)67-53(79)39-40(62)49(77)30(9)51-46(39)63-45-34(20-19-28(7)50(45)90-51)52(78)66-43-33(12)89-61(87)47(27(5)6)71(16)38(76)24-69(14)59(85)48-36(74)22-29(8)73(48)58(84)42(26(3)4)65-54(43)80/h19-20,25-27,29,31-33,35-36,41-44,47-48,74H,17-18,21-24,62H2,1-16H3,(H,64,81)(H,65,80)(H,66,78)(H,67,79)
• InChI Key: GIGMLGIDQHFTEK-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₆₁H₈₄N₁₂O₁₇
• Molecular Weight: 1257.40 g/mol
• Exact Mass: 1256.60773926 g/mol
• Topological Polar Surface Area (TPSA): 376.00 Ų
• XlogP: 2.30

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
CHEMBL1293277	O15118	Niemann-Pick C1 protein	97.18%	81.11%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	96.27%	99.23%
CHEMBL2581	P07339	Cathepsin D	94.50%	98.95%
CHEMBL3837	P07711	Cathepsin L	94.31%	96.61%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	94.03%	90.71%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	92.48%	95.56%
CHEMBL3137262	O60341	LSD1/CoREST complex	92.05%	97.09%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	92.05%	96.09%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	91.23%	85.14%
CHEMBL5409	Q8TDU6	G-protein coupled bile acid receptor 1	91.02%	93.65%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	89.34%	94.00%
CHEMBL3359	P21462	Formyl peptide receptor 1	88.52%	93.56%
CHEMBL2069156	Q14145	Kelch-like ECH-associated protein 1	87.22%	82.38%
CHEMBL5608	Q16288	NT-3 growth factor receptor	85.50%	95.89%
CHEMBL2335	P42785	Lysosomal Pro-X carboxypeptidase	84.34%	100.00%
CHEMBL1907600	Q00535	Cyclin-dependent kinase 5/CDK5 activator 1	83.89%	93.03%
CHEMBL4302	P08183	P-glycoprotein 1	83.26%	92.98%
CHEMBL2492	P36544	Neuronal acetylcholine receptor protein alpha-7 subunit	81.83%	88.42%
CHEMBL1806	P11388	DNA topoisomerase II alpha	80.32%	89.00%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 73236874
• LOTUS: LTS0127539
• wikiData: Q105008963