2-amino-1-N-[(3R,6S,7R,10S,16S,19R)-7-(hydroxymethyl)-10,11,14,19-tetramethyl-2,5,9,12,15,18-hexaoxo-3-propan-2-yl-8-oxa-1,4,11,14-tetrazabicyclo[14.3.0]nonadecan-6-yl]-9-N-[(3R,6S,7R,10S,16S,17R,19R)-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-oxophenoxazine-1,9-dicarboxamide

Details

• Internal ID: 47d585ca-954d-4c15-8968-84fc90a74318
• Taxonomy: Organic acids and derivatives > Peptidomimetics > Depsipeptides > Cyclic depsipeptides
• IUPAC Name: 2-amino-1-N-[(3R,6S,7R,10S,16S,19R)-7-(hydroxymethyl)-10,11,14,19-tetramethyl-2,5,9,12,15,18-hexaoxo-3-propan-2-yl-8-oxa-1,4,11,14-tetrazabicyclo[14.3.0]nonadecan-6-yl]-9-N-[(3R,6S,7R,10S,16S,17R,19R)-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-oxophenoxazine-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)C7CC(=O)C(N7C(=O)C(NC6=O)C(C)C)C)C)C)C)CO)N)C)C(C)C)O
• SMILES (Isomeric): C[C@@H]1C[C@H]([C@@H]2N1C(=O)[C@H](NC(=O)[C@H]([C@H](OC(=O)[C@@H](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)N[C@H]6[C@@H](OC(=O)[C@@H](N(C(=O)CN(C(=O)[C@@H]7CC(=O)[C@H](N7C(=O)[C@H](NC6=O)C(C)C)C)C)C)C)CO)N)C)C(C)C)O
• InChI: InChI=1S/C62H84N12O19/c1-24(2)42-58(86)73-28(8)19-36(77)49(73)60(88)70(14)22-39(79)72(16)48(26(5)6)62(90)91-32(12)44(55(83)65-42)67-53(81)33-18-17-27(7)51-45(33)64-47-40(41(63)50(80)29(9)52(47)93-51)54(82)68-46-37(23-75)92-61(89)31(11)71(15)38(78)21-69(13)57(85)34-20-35(76)30(10)74(34)59(87)43(25(3)4)66-56(46)84/h17-18,24-26,28,30-32,34,36-37,42-44,46,48-49,75,77H,19-23,63H2,1-16H3,(H,65,83)(H,66,84)(H,67,81)(H,68,82)/t28-,30-,31+,32-,34+,36-,37+,42-,43-,44+,46+,48+,49+/m1/s1
• InChI Key: CNINFNLNTWXYBJ-DBLKMBIDSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₆₂H₈₄N₁₂O₁₉
• Molecular Weight: 1301.40 g/mol
• Exact Mass: 1300.59756850 g/mol
• Topological Polar Surface Area (TPSA): 413.00 Ų
• XlogP: 1.20

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	97.46%	81.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	95.38%	96.09%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	95.30%	99.23%
CHEMBL2581	P07339	Cathepsin D	93.79%	98.95%
CHEMBL3137262	O60341	LSD1/CoREST complex	92.38%	97.09%
CHEMBL1907602	P06493	Cyclin-dependent kinase 1/cyclin B1	92.09%	91.24%
CHEMBL2335	P42785	Lysosomal Pro-X carboxypeptidase	90.63%	100.00%
CHEMBL5409	Q8TDU6	G-protein coupled bile acid receptor 1	89.85%	93.65%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	89.77%	95.56%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	88.75%	85.14%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	88.73%	94.00%
CHEMBL3038469	P24941	CDK2/Cyclin A	86.53%	91.38%
CHEMBL2492	P36544	Neuronal acetylcholine receptor protein alpha-7 subunit	84.88%	88.42%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	84.64%	91.11%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	84.07%	90.71%
CHEMBL3476	O15111	Inhibitor of nuclear factor kappa B kinase alpha subunit	83.90%	95.83%
CHEMBL5103	Q969S8	Histone deacetylase 10	83.48%	90.08%
CHEMBL3401	O75469	Pregnane X receptor	82.68%	94.73%
CHEMBL3359	P21462	Formyl peptide receptor 1	82.25%	93.56%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	81.43%	96.00%
CHEMBL5028	O14672	ADAM10	80.32%	97.50%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 163030471
• LOTUS: LTS0182585
• wikiData: Q104965835