Sativanine B
PubChem CID: 5281595
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| Compound Synonyms | Sativanine B, 72361-60-5, DTXSID60415151, C10013, (3R,4S,7S,10Z)-4-(4-butyl-3-methyl-5-oxoimidazolidin-1-yl)-3-phenyl-7-propan-2-yl-2-oxa-6,9-diazabicyclo[10.2.2]hexadeca-1(14),10,12,15-tetraene-5,8-dione, (2Z,6S,9S,10R)-9-(4-butyl-3-methyl-5-oxo-imidazolidin-1-yl)-6-isopropyl-10-phenyl-11-oxa-4,7-diazabicyclo[10.2.2]hexadeca-1(14),2,12,15-tetraene-5,8-dione, AC1NQYP1, (2Z,6S,9S,10R)-9-(4-butyl-3-methyl-5-oxo-imidazolidin-1-yl)-6-isopropyl-10-phenyl-11-oxa-4,7-diazabicyclo(10.2.2)hexadeca-1(14),2,12,15-tetraene-5,8-dione, CHEBI:9040, DTXCID50366002, Q27108243 |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 91.0 |
| Hydrogen Bond Donor Count | 2.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC1CCCC2CCC(CC2)CC(C2CCCCC2)C(C2CCCC2C)C(C)CC1 |
| Np Classifier Class | Ansa peptide alkaloids |
| Deep Smiles | CCCCCNC)CNC5=O))[C@@H]C=O)N[C@@H]CC)C))C=O)N/C=CccccO[C@@H]%14cccccc6))))))))cc6 |
| Heavy Atom Count | 38.0 |
| Classyfire Class | Carboxylic acids and derivatives |
| Scaffold Graph Node Level | OC1CNC(O)C(N2CNCC2O)C(C2CCCCC2)OC2CCC(CCN1)CC2 |
| Classyfire Subclass | Amino acids, peptides, and analogues |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 847.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 3.0 |
| Iupac Name | (3R,4S,7S,10Z)-4-(4-butyl-3-methyl-5-oxoimidazolidin-1-yl)-3-phenyl-7-propan-2-yl-2-oxa-6,9-diazabicyclo[10.2.2]hexadeca-1(14),10,12,15-tetraene-5,8-dione |
| Veber Rule | True |
| Classyfire Superclass | Organic acids and derivatives |
| Xlogp | 4.9 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C30H38N4O4 |
| Scaffold Graph Node Bond Level | O=C1CNC(=O)C(N2CNCC2=O)C(c2ccccc2)Oc2ccc(cc2)C=CN1 |
| Inchi Key | WAYZHHGAMCRHBA-TYLJBMGJSA-N |
| Silicos It Class | Poorly soluble |
| Rotatable Bond Count | 6.0 |
| Synonyms | sativanine b |
| Esol Class | Moderately soluble |
| Functional Groups | CN1CC(=O)N(C)C1, CNC(C)=O, c/C=CNC(C)=O, cOC |
| Compound Name | Sativanine B |
| Exact Mass | 518.289 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 518.289 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 518.6 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 4.0 |
| Total Bond Stereocenter Count | 1.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C30H38N4O4/c1-5-6-12-24-30(37)34(19-33(24)4)26-27(22-10-8-7-9-11-22)38-23-15-13-21(14-16-23)17-18-31-28(35)25(20(2)3)32-29(26)36/h7-11,13-18,20,24-27H,5-6,12,19H2,1-4H3,(H,31,35)(H,32,36)/b18-17-/t24?,25-,26-,27+/m0/s1 |
| Smiles | CCCCC1C(=O)N(CN1C)[C@H]2[C@H](OC3=CC=C(C=C3)/C=C\NC(=O)[C@@H](NC2=O)C(C)C)C4=CC=CC=C4 |
| Np Classifier Biosynthetic Pathway | Alkaloids, Amino acids and Peptides |
| Defined Bond Stereocenter Count | 1.0 |
| Egan Rule | True |
| Np Classifier Superclass | Peptide alkaloids |
- 1. Outgoing r'ship
FOUND_INto/from Ziziphus Jujuba (Plant) Rel Props:Reference:ISBN:9788185042114