2-amino-1-N-[(3R,6R,7S,10R,16S,17S,19R)-17-hydroxy-7-(hydroxymethyl)-10,11,14,19-tetramethyl-2,5,9,12,15-pentaoxo-3-propan-2-yl-8-oxa-1,4,11,14-tetrazabicyclo[14.3.0]nonadecan-6-yl]-4,6-dimethyl-3-oxo-9-N-[(3R,6R,7S,10S,16R)-7,11,14-trimethyl-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]phenoxazine-1,9-dicarboxamide

Details

• Internal ID: e3e28f5b-c58b-4cc2-82d4-21197f40f038
• Taxonomy: Organic acids and derivatives > Peptidomimetics > Depsipeptides > Cyclic depsipeptides
• IUPAC Name: 2-amino-1-N-[(3R,6R,7S,10R,16S,17S,19R)-17-hydroxy-7-(hydroxymethyl)-10,11,14,19-tetramethyl-2,5,9,12,15-pentaoxo-3-propan-2-yl-8-oxa-1,4,11,14-tetrazabicyclo[14.3.0]nonadecan-6-yl]-4,6-dimethyl-3-oxo-9-N-[(3R,6R,7S,10S,16R)-7,11,14-trimethyl-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]phenoxazine-1,9-dicarboxamide
• InChI: InChI=1S/C61H84N12O18/c1-25(2)41-57(84)72-20-16-17-34(72)56(83)68(12)23-38(77)71(15)47(27(5)6)61(88)89-32(11)43(54(81)64-41)66-52(79)33-19-18-28(7)50-44(33)63-46-39(40(62)49(78)30(9)51(46)91-50)53(80)67-45-36(24-74)90-60(87)31(10)70(14)37(76)22-69(13)59(86)48-35(75)21-29(8)73(48)58(85)42(26(3)4)65-55(45)82/h18-19,25-27,29,31-32,34-36,41-43,45,47-48,74-75H,16-17,20-24,62H2,1-15H3,(H,64,81)(H,65,82)(H,66,79)(H,67,80)/t29-,31-,32+,34-,35+,36-,41-,42-,43-,45-,47+,48+/m1/s1
• InChI Key: TZPNOFMOLDGMSS-GIXBYJHXSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₆₁H₈₄N₁₂O₁₈
• Molecular Weight: 1273.40 g/mol
• Exact Mass: 1272.60265388 g/mol
• Topological Polar Surface Area (TPSA): 396.00 Ų
• XlogP: 1.80

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
CHEMBL2581	P07339	Cathepsin D	96.62%	98.95%
CHEMBL1293277	O15118	Niemann-Pick C1 protein	95.98%	81.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	95.73%	96.09%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	94.67%	99.23%
CHEMBL3137262	O60341	LSD1/CoREST complex	94.22%	97.09%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	92.65%	95.56%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	92.54%	85.14%
CHEMBL5103	Q969S8	Histone deacetylase 10	90.66%	90.08%
CHEMBL3837	P07711	Cathepsin L	89.86%	96.61%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	89.49%	90.71%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	89.31%	94.00%
CHEMBL5409	Q8TDU6	G-protein coupled bile acid receptor 1	88.75%	93.65%
CHEMBL3359	P21462	Formyl peptide receptor 1	86.97%	93.56%
CHEMBL3476	O15111	Inhibitor of nuclear factor kappa B kinase alpha subunit	86.18%	95.83%
CHEMBL1907602	P06493	Cyclin-dependent kinase 1/cyclin B1	86.08%	91.24%
CHEMBL2069156	Q14145	Kelch-like ECH-associated protein 1	85.08%	82.38%
CHEMBL5608	Q16288	NT-3 growth factor receptor	83.79%	95.89%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	83.11%	91.11%
CHEMBL2335	P42785	Lysosomal Pro-X carboxypeptidase	82.47%	100.00%
CHEMBL228	P31645	Serotonin transporter	81.77%	95.51%
CHEMBL1806	P11388	DNA topoisomerase II alpha	81.75%	89.00%
CHEMBL5028	O14672	ADAM10	80.10%	97.50%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 163027880
• LOTUS: LTS0083669
• wikiData: Q105268317