3,9,15-Tribenzyl-4,10,16-trimethyl-6,12,18-tri(propan-2-yl)-1,7,13-trioxa-4,10,16-triazacyclooctadecane-2,5,8,11,14,17-hexone
PubChem CID: 105014
Connections displayed (default: 10).
Loading graph...
| Compound Synonyms | 26048-05-5, SCHEMBL6452789, CHEMBL1977672, Beauvericin, >=97% (HPLC), NSC708472, NSC-708472, 3,9,15-tribenzyl-4,10,16-trimethyl-6,12,18-tri(propan-2-yl)-1,7,13-trioxa-4,10,16-triazacyclooctadecane-2,5,8,11,14,17-hexone, NCI60_038416, DB-046823, Beauvericin, VETRANAL(TM), analytical standard, Cyclo(D-??-Hydroxyisovaleryl-L-N-methyl-Phe)3, 1,13-Trioxa-4,10,16-triazacyclooctadecane, cyclic peptide deriv., N-Methylcyclo(L-Phe-D-Hmb-N-methyl-L-Phe-D-Hmb-N-methyl-L-Phe-D-Hmb-), (3S,6R,9S,12R,15S,18R)-3,9,15-Tribenzyl-4,10,16-trimethyl-6,12,18-tripropan-2-yl-1,7,13-trioxa-4,10,16-triazacyclooctadecane-2,5,8,11,14,17-hexone, Cyclo(D-.alpha.-hydroxyisovaleryl-N-methyl-L-phenylalanyl-D~ -.alpha.-hydroxyisovaleryl-N-methyl-L-phenylalanyl-D-.alpha.-hydroxyisovaleryl-N-methyl-L-phenylalanyl) |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 140.0 |
| Hydrogen Bond Donor Count | 0.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC1CCC(C)C(CC2CCCCC2)CC(C)CCC(C)C(CC2CCCCC2)CC(C)CCC(C)C(CC2CCCCC2)C1 |
| Np Classifier Class | Cyclic peptides, Depsipeptides |
| Deep Smiles | CCCOC=O)CCcccccc6)))))))NC)C=O)COC=O)CNC=O)COC=O)CNC%18=O))C))Ccccccc6))))))))))CC)C))))C))Ccccccc6))))))))))CC)C)))))))))C |
| Heavy Atom Count | 57.0 |
| Classyfire Class | Peptidomimetics |
| Scaffold Graph Node Level | OC1COC(O)C(CC2CCCCC2)NC(O)COC(O)C(CC2CCCCC2)NC(O)COC(O)C(CC2CCCCC2)N1 |
| Classyfire Subclass | Depsipeptides |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1200.0 |
| Database Name | hmdb_chem_all;imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 3,9,15-tribenzyl-4,10,16-trimethyl-6,12,18-tri(propan-2-yl)-1,7,13-trioxa-4,10,16-triazacyclooctadecane-2,5,8,11,14,17-hexone |
| Class | Peptidomimetics |
| Veber Rule | True |
| Classyfire Superclass | Organic acids and derivatives |
| Xlogp | 8.4 |
| Superclass | Organic acids and derivatives |
| Subclass | Depsipeptides |
| Gsk 4 400 Rule | False |
| Molecular Formula | C45H57N3O9 |
| Scaffold Graph Node Bond Level | O=C1COC(=O)C(Cc2ccccc2)NC(=O)COC(=O)C(Cc2ccccc2)NC(=O)COC(=O)C(Cc2ccccc2)N1 |
| Inchi Key | GYSCAQFHASJXRS-UHFFFAOYSA-N |
| Silicos It Class | Insoluble |
| Rotatable Bond Count | 9.0 |
| Synonyms | beauvericin |
| Esol Class | Poorly soluble |
| Functional Groups | CC(=O)N(C)C, COC(C)=O |
| Compound Name | 3,9,15-Tribenzyl-4,10,16-trimethyl-6,12,18-tri(propan-2-yl)-1,7,13-trioxa-4,10,16-triazacyclooctadecane-2,5,8,11,14,17-hexone |
| Kingdom | Organic compounds |
| Exact Mass | 783.409 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 783.409 |
| Hydrogen Bond Acceptor Count | 9.0 |
| Molecular Weight | 783.9 |
| Gi Absorption | False |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 6.0 |
| Total Bond Stereocenter Count | 0.0 |
| Molecular Framework | Aromatic heteromonocyclic compounds |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C45H57N3O9/c1-28(2)37-40(49)46(7)35(26-32-21-15-11-16-22-32)44(53)56-39(30(5)6)42(51)48(9)36(27-33-23-17-12-18-24-33)45(54)57-38(29(3)4)41(50)47(8)34(43(52)55-37)25-31-19-13-10-14-20-31/h10-24,28-30,34-39H,25-27H2,1-9H3 |
| Smiles | CC(C)C1C(=O)N(C(C(=O)OC(C(=O)N(C(C(=O)OC(C(=O)N(C(C(=O)O1)CC2=CC=CC=C2)C)C(C)C)CC3=CC=CC=C3)C)C(C)C)CC4=CC=CC=C4)C |
| Np Classifier Biosynthetic Pathway | Amino acids and Peptides, Polyketides |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | False |
| Taxonomy Direct Parent | Cyclic depsipeptides |
| Np Classifier Superclass | Oligopeptides |
- 1. Outgoing r'ship
FOUND_INto/from Capsicum Annuum (Plant) Rel Props:Reference:https://www.ncbi.nlm.nih.gov/pubmed/19051227