Alterochromide B'

Details

• Internal ID: d49a40e7-5196-4cb2-973a-08851515c10d
• Taxonomy: Organic acids and derivatives > Peptidomimetics > Depsipeptides > Cyclic depsipeptides
• IUPAC Name: (2E,4E,6E,8E,10E)-N-[(3S,6S,9S,12S,15S,16R)-6,9-bis(2-amino-2-oxoethyl)-16-methyl-3-(2-methylpropyl)-2,5,8,11,14-pentaoxo-12-propan-2-yl-1-oxa-4,7,10,13-tetrazacyclohexadec-15-yl]-11-(4-hydroxyphenyl)undeca-2,4,6,8,10-pentaenamide
• SMILES (Canonical): CC1C(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)O1)CC(C)C)CC(=O)N)CC(=O)N)C(C)C)NC(=O)C=CC=CC=CC=CC=CC2=CC=C(C=C2)O
• SMILES (Isomeric): C[C@@H]1[C@@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)O1)CC(C)C)CC(=O)N)CC(=O)N)C(C)C)NC(=O)/C=C/C=C/C=C/C=C/C=C/C2=CC=C(C=C2)O
• InChI: InChI=1S/C40H53N7O10/c1-23(2)20-30-40(56)57-25(5)35(46-33(51)15-13-11-9-7-6-8-10-12-14-26-16-18-27(48)19-17-26)39(55)47-34(24(3)4)38(54)44-29(22-32(42)50)36(52)43-28(21-31(41)49)37(53)45-30/h6-19,23-25,28-30,34-35,48H,20-22H2,1-5H3,(H2,41,49)(H2,42,50)(H,43,52)(H,44,54)(H,45,53)(H,46,51)(H,47,55)/b7-6+,10-8+,11-9+,14-12+,15-13+/t25-,28+,29+,30+,34+,35+/m1/s1
• InChI Key: QXFREDMSNUKBFB-ZRODPMGZSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₄₀H₅₃N₇O₁₀
• Molecular Weight: 791.90 g/mol
• Exact Mass: 791.38539091 g/mol
• Topological Polar Surface Area (TPSA): 278.00 Ų
• XlogP: 2.20

Synonyms

• CHEBI:218592
• (2E,4E,6E,8E,10E)-N-[(3S,6S,9S,12S,15S,16R)-6,9-bis(2-amino-2-oxoethyl)-16-methyl-3-(2-methylpropyl)-2,5,8,11,14-pentaoxo-12-propan-2-yl-1-oxa-4,7,10,13-tetrazacyclohexadec-15-yl]-11-(4-hydroxyphenyl)undeca-2,4,6,8,10-pentaenamide

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	96.69%	91.11%
CHEMBL2581	P07339	Cathepsin D	95.06%	98.95%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	94.90%	96.09%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	92.91%	95.56%
CHEMBL3830	Q2M2I8	Adaptor-associated kinase	90.38%	83.10%
CHEMBL3130	O00329	PI3-kinase p110-delta subunit	90.03%	96.47%
CHEMBL4040	P28482	MAP kinase ERK2	89.32%	83.82%
CHEMBL1806	P11388	DNA topoisomerase II alpha	88.98%	89.00%
CHEMBL3137262	O60341	LSD1/CoREST complex	88.76%	97.09%
CHEMBL3060	Q9Y345	Glycine transporter 2	88.43%	99.17%
CHEMBL5966	P55899	IgG receptor FcRn large subunit p51	87.45%	90.93%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	87.04%	90.71%
CHEMBL5852	Q96P65	Pyroglutamylated RFamide peptide receptor	85.44%	85.00%
CHEMBL3392948	Q9NP59	Solute carrier family 40 member 1	85.19%	95.00%
CHEMBL3401	O75469	Pregnane X receptor	85.12%	94.73%
CHEMBL1949	P62937	Cyclophilin A	84.62%	98.57%
CHEMBL1293249	Q13887	Kruppel-like factor 5	84.26%	86.33%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	81.62%	94.45%
CHEMBL4481	P35228	Nitric oxide synthase, inducible	81.61%	94.80%
CHEMBL2514	O95665	Neurotensin receptor 2	80.87%	100.00%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 139588684
• LOTUS: LTS0123493
• wikiData: Q105229585