Alterochromide B''

Details

• Internal ID: 13e94f22-890c-4c51-8aa1-9d89cd41ddd6
• 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-2,5,8,11,14-pentaoxo-3,12-di(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)C(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)C(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/C39H51N7O10/c1-22(2)32-37(53)43-27(20-29(40)48)35(51)42-28(21-30(41)49)36(52)46-33(23(3)4)39(55)56-24(5)34(38(54)45-32)44-31(50)15-13-11-9-7-6-8-10-12-14-25-16-18-26(47)19-17-25/h6-19,22-24,27-28,32-34,47H,20-21H2,1-5H3,(H2,40,48)(H2,41,49)(H,42,51)(H,43,53)(H,44,50)(H,45,54)(H,46,52)/b7-6+,10-8+,11-9+,14-12+,15-13+/t24-,27+,28+,32+,33+,34+/m1/s1
• InChI Key: PHJHUSAIVDFHQZ-MZFXHIKXSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₃₉H₅₁N₇O₁₀
• Molecular Weight: 777.90 g/mol
• Exact Mass: 777.36974085 g/mol
• Topological Polar Surface Area (TPSA): 278.00 Ų
• XlogP: 1.90

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	97.09%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	95.23%	96.09%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	92.65%	95.56%
CHEMBL2581	P07339	Cathepsin D	90.96%	98.95%
CHEMBL1806	P11388	DNA topoisomerase II alpha	88.66%	89.00%
CHEMBL3130	O00329	PI3-kinase p110-delta subunit	88.50%	96.47%
CHEMBL3830	Q2M2I8	Adaptor-associated kinase	87.91%	83.10%
CHEMBL3137262	O60341	LSD1/CoREST complex	87.82%	97.09%
CHEMBL4040	P28482	MAP kinase ERK2	87.73%	83.82%
CHEMBL3060	Q9Y345	Glycine transporter 2	87.65%	99.17%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	86.04%	90.71%
CHEMBL1949	P62937	Cyclophilin A	84.19%	98.57%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	83.87%	94.45%
CHEMBL3401	O75469	Pregnane X receptor	83.77%	94.73%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	81.84%	85.14%
CHEMBL1293249	Q13887	Kruppel-like factor 5	81.29%	86.33%
CHEMBL5852	Q96P65	Pyroglutamylated RFamide peptide receptor	81.14%	85.00%

Plants that contains it

• Dictamnus dasycarpus
• Fagaropsis glabra

Cross-Links

• PubChem: 139588685
• LOTUS: LTS0077478
• wikiData: Q104962419