Szentiamide

Details

• Internal ID: 08ebf822-6181-4228-b34e-2d48c9541cb6
• Taxonomy: Organic acids and derivatives > Peptidomimetics > Depsipeptides > Cyclic depsipeptides
• IUPAC Name: (2R)-N-[(3S,6S,9R,12R,16R)-12-benzyl-6-[(4-hydroxyphenyl)methyl]-3-(1H-indol-3-ylmethyl)-16-methyl-2,5,8,11,14-pentaoxo-9-propan-2-yl-1-oxa-4,7,10,13-tetrazacyclohexadec-15-yl]-2-formamido-4-methylpentanamide
• SMILES (Canonical): CC1C(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)O1)CC2=CNC3=CC=CC=C32)CC4=CC=C(C=C4)O)C(C)C)CC5=CC=CC=C5)NC(=O)C(CC(C)C)NC=O
• SMILES (Isomeric): C[C@@H]1C(C(=O)N[C@@H](C(=O)N[C@@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)O1)CC2=CNC3=CC=CC=C32)CC4=CC=C(C=C4)O)C(C)C)CC5=CC=CC=C5)NC(=O)[C@@H](CC(C)C)NC=O
• InChI: InChI=1S/C45H55N7O9/c1-25(2)19-34(47-24-53)40(55)52-39-27(5)61-45(60)37(22-30-23-46-33-14-10-9-13-32(30)33)50-41(56)35(21-29-15-17-31(54)18-16-29)48-43(58)38(26(3)4)51-42(57)36(49-44(39)59)20-28-11-7-6-8-12-28/h6-18,23-27,34-39,46,54H,19-22H2,1-5H3,(H,47,53)(H,48,58)(H,49,59)(H,50,56)(H,51,57)(H,52,55)/t27-,34-,35+,36-,37+,38-,39?/m1/s1
• InChI Key: LVGMCXZPNJMSFE-LLXAQUNHSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₄₅H₅₅N₇O₉
• Molecular Weight: 838.00 g/mol
• Exact Mass: 837.40612636 g/mol
• Topological Polar Surface Area (TPSA): 237.00 Ų
• XlogP: 5.30

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
CHEMBL3837	P07711	Cathepsin L	99.71%	96.61%
CHEMBL2581	P07339	Cathepsin D	99.35%	98.95%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	98.80%	91.11%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	97.14%	95.56%
CHEMBL2693	Q9UIQ6	Cystinyl aminopeptidase	96.64%	97.64%
CHEMBL5103	Q969S8	Histone deacetylase 10	96.48%	90.08%
CHEMBL5966	P55899	IgG receptor FcRn large subunit p51	95.90%	90.93%
CHEMBL1951	P21397	Monoamine oxidase A	94.83%	91.49%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	94.36%	85.14%
CHEMBL3830	Q2M2I8	Adaptor-associated kinase	94.16%	83.10%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	94.02%	96.09%
CHEMBL4072	P07858	Cathepsin B	91.31%	93.67%
CHEMBL4051	P13569	Cystic fibrosis transmembrane conductance regulator	90.61%	95.71%
CHEMBL3310	Q96DB2	Histone deacetylase 11	89.87%	88.56%
CHEMBL1949	P62937	Cyclophilin A	89.64%	98.57%
CHEMBL3060	Q9Y345	Glycine transporter 2	89.52%	99.17%
CHEMBL1806	P11388	DNA topoisomerase II alpha	89.35%	89.00%
CHEMBL3891	P07384	Calpain 1	88.37%	93.04%
CHEMBL268	P43235	Cathepsin K	88.36%	96.85%
CHEMBL2288	Q13526	Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1	87.89%	91.71%
CHEMBL1255126	O15151	Protein Mdm4	85.81%	90.20%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	84.73%	97.14%
CHEMBL1293287	P14735	Insulin-degrading enzyme	84.40%	88.10%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	83.57%	92.62%
CHEMBL2535	P11166	Glucose transporter	83.37%	98.75%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	83.33%	95.50%
CHEMBL5939	Q9NZ08	Endoplasmic reticulum aminopeptidase 1	83.08%	100.00%
CHEMBL2107	P61073	C-X-C chemokine receptor type 4	83.00%	93.10%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	82.62%	99.23%
CHEMBL3401	O75469	Pregnane X receptor	81.04%	94.73%
CHEMBL3130	O00329	PI3-kinase p110-delta subunit	80.05%	96.47%

Plants that contains it

• Sedum sarmentosum

Cross-Links

• PubChem: 139586802
• LOTUS: LTS0130680
• wikiData: Q105298603