(3S)-N-[(3R,6R,9R,12R,15R,18S,19R)-6-(2-amino-2-oxoethyl)-9-[(1S)-1-hydroxyethyl]-12-[(4-hydroxyphenyl)methyl]-3,19-dimethyl-2,5,8,11,14,17-hexaoxo-15-propan-2-yl-1-oxa-4,7,10,13,16-pentazacyclononadec-18-yl]-15-(diaminomethylideneamino)-3-hydroxypentadecanamide

Details

• Internal ID: cb5a48cb-a7e1-46c7-8c46-46c7a9b1a687
• Taxonomy: Organic acids and derivatives > Peptidomimetics > Depsipeptides > Cyclic depsipeptides
• IUPAC Name: (3S)-N-[(3R,6R,9R,12R,15R,18S,19R)-6-(2-amino-2-oxoethyl)-9-[(1S)-1-hydroxyethyl]-12-[(4-hydroxyphenyl)methyl]-3,19-dimethyl-2,5,8,11,14,17-hexaoxo-15-propan-2-yl-1-oxa-4,7,10,13,16-pentazacyclononadec-18-yl]-15-(diaminomethylideneamino)-3-hydroxypentadecanamide
• InChI: InChI=1S/C45H74N10O12/c1-25(2)36-41(63)51-32(22-29-17-19-30(57)20-18-29)40(62)55-37(27(4)56)42(64)52-33(24-34(46)59)39(61)50-26(3)44(66)67-28(5)38(43(65)54-36)53-35(60)23-31(58)16-14-12-10-8-6-7-9-11-13-15-21-49-45(47)48/h17-20,25-28,31-33,36-38,56-58H,6-16,21-24H2,1-5H3,(H2,46,59)(H,50,61)(H,51,63)(H,52,64)(H,53,60)(H,54,65)(H,55,62)(H4,47,48,49)/t26-,27+,28-,31+,32-,33-,36-,37-,38+/m1/s1
• InChI Key: ZDWHXIUKVAAEQR-NGFJRNCWSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₄₅H₇₄N₁₀O₁₂
• Molecular Weight: 947.10 g/mol
• Exact Mass: 946.54876783 g/mol
• Topological Polar Surface Area (TPSA): 369.00 Ų
• XlogP: 2.60

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	98.92%	91.11%
CHEMBL2581	P07339	Cathepsin D	98.62%	98.95%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	98.19%	96.09%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	96.02%	94.45%
CHEMBL3060	Q9Y345	Glycine transporter 2	94.83%	99.17%
CHEMBL4040	P28482	MAP kinase ERK2	93.63%	83.82%
CHEMBL3830	Q2M2I8	Adaptor-associated kinase	92.37%	83.10%
CHEMBL5103	Q969S8	Histone deacetylase 10	91.53%	90.08%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	90.41%	95.56%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	90.06%	90.71%
CHEMBL3130	O00329	PI3-kinase p110-delta subunit	88.18%	96.47%
CHEMBL3401	O75469	Pregnane X receptor	87.85%	94.73%
CHEMBL1949	P62937	Cyclophilin A	87.47%	98.57%
CHEMBL2535	P11166	Glucose transporter	87.41%	98.75%
CHEMBL3137262	O60341	LSD1/CoREST complex	87.40%	97.09%
CHEMBL2107	P61073	C-X-C chemokine receptor type 4	86.50%	93.10%
CHEMBL2514	O95665	Neurotensin receptor 2	85.38%	100.00%
CHEMBL1907605	P24864	Cyclin-dependent kinase 2/cyclin E1	85.36%	92.88%
CHEMBL2094135	Q96BI3	Gamma-secretase	84.72%	98.05%
CHEMBL2563	Q9UQL6	Histone deacetylase 5	84.43%	89.67%
CHEMBL5608	Q16288	NT-3 growth factor receptor	84.35%	95.89%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	84.24%	95.89%
CHEMBL3038469	P24941	CDK2/Cyclin A	84.15%	91.38%
CHEMBL3892	Q99500	Sphingosine 1-phosphate receptor Edg-3	84.01%	97.29%
CHEMBL5163	Q9NY46	Sodium channel protein type III alpha subunit	83.62%	96.90%
CHEMBL5966	P55899	IgG receptor FcRn large subunit p51	82.65%	90.93%
CHEMBL255	P29275	Adenosine A2b receptor	80.91%	98.59%
CHEMBL3392948	Q9NP59	Solute carrier family 40 member 1	80.70%	95.00%
CHEMBL1907591	P30926	Neuronal acetylcholine receptor; alpha4/beta4	80.29%	100.00%
CHEMBL4051	P13569	Cystic fibrosis transmembrane conductance regulator	80.10%	95.71%

Plants that contains it

• Casearia corymbosa
• Phyllanthus flexuosus
• Sideritis perfoliata subsp. athoa
• Stillingia sanguinolenta

Cross-Links

• PubChem: 162893516
• LOTUS: LTS0197553
• wikiData: Q104996078