Nummularine P
PubChem CID: 6442884
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| Compound Synonyms | Nummularine P, 110187-25-2, (2R)-N-((2R)-1-((3S,7R,10R,13E)-10-((2R)-Butan-2-yl)-8,11-dihydroxy-16-methoxy-2-oxa-6,9,12-triazatricyclo(13.3.1.0,)nonadeca-1(18),8,11,13,15(19),16-hexaen-6-yl)-3-methyl-1-oxobutan-2-yl)-2-(methylamino)propanimidate, (2R)-N-[(2R)-1-[(3S,7R,10R,13E)-10-[(2R)-Butan-2-yl]-8,11-dihydroxy-16-methoxy-2-oxa-6,9,12-triazatricyclo[13.3.1.0,]nonadeca-1(18),8,11,13,15(19),16-hexaen-6-yl]-3-methyl-1-oxobutan-2-yl]-2-(methylamino)propanimidate, N-(1-((13Z)-16-methoxy-10-(2-methylpropyl)-8,11-dioxo-2-oxa-6,9,12-triazatricyclo(13.3.1.03,7)nonadeca-1(19),13,15,17-tetraen-6-yl)-3-methyl-1-oxobutan-2-yl)-2-(methylamino)propanamide, N-[1-[(13Z)-16-methoxy-10-(2-methylpropyl)-8,11-dioxo-2-oxa-6,9,12-triazatricyclo[13.3.1.03,7]nonadeca-1(19),13,15,17-tetraen-6-yl]-3-methyl-1-oxobutan-2-yl]-2-(methylamino)propanamide |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 138.0 |
| Hydrogen Bond Donor Count | 4.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | CC1CCCC2CCCC(C2)CC2CCCC2C(C)CC1 |
| Np Classifier Class | Ansa peptide alkaloids |
| Deep Smiles | CNCC=O)NCC=O)NCCCC5C=O)NCCCC)C)))C=O)N/C=CcccO%13)ccc6OC)))))))))))))))))))))CC)C)))))C |
| Heavy Atom Count | 40.0 |
| Classyfire Class | Carboxylic acids and derivatives |
| Scaffold Graph Node Level | OC1CNC(O)C2NCCC2OC2CCCC(CCN1)C2 |
| Classyfire Subclass | Amino acids, peptides, and analogues |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 940.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | N-[1-[(13Z)-16-methoxy-10-(2-methylpropyl)-8,11-dioxo-2-oxa-6,9,12-triazatricyclo[13.3.1.03,7]nonadeca-1(19),13,15,17-tetraen-6-yl]-3-methyl-1-oxobutan-2-yl]-2-(methylamino)propanamide |
| Veber Rule | True |
| Classyfire Superclass | Organic acids and derivatives |
| Xlogp | 2.9 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C29H43N5O6 |
| Scaffold Graph Node Bond Level | O=C1CNC(=O)C2NCCC2Oc2cccc(c2)C=CN1 |
| Inchi Key | GCQKZEBOTMIJGB-BENRWUELSA-N |
| Silicos It Class | Moderately soluble |
| Rotatable Bond Count | 8.0 |
| Synonyms | nummularine p |
| Esol Class | Moderately soluble |
| Functional Groups | CC(=O)N(C)C, CNC, CNC(C)=O, c/C=C/NC(C)=O, cOC |
| Compound Name | Nummularine P |
| Exact Mass | 557.321 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 557.321 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 557.7 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 1.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C29H43N5O6/c1-16(2)14-21-27(36)31-12-10-19-15-20(8-9-22(19)39-7)40-23-11-13-34(25(23)28(37)32-21)29(38)24(17(3)4)33-26(35)18(5)30-6/h8-10,12,15-18,21,23-25,30H,11,13-14H2,1-7H3,(H,31,36)(H,32,37)(H,33,35)/b12-10- |
| Smiles | CC(C)CC1C(=O)N/C=C\C2=C(C=CC(=C2)OC3CCN(C3C(=O)N1)C(=O)C(C(C)C)NC(=O)C(C)NC)OC |
| Np Classifier Biosynthetic Pathway | Alkaloids, Amino acids and Peptides |
| Defined Bond Stereocenter Count | 1.0 |
| Egan Rule | False |
| Np Classifier Superclass | Peptide alkaloids |
- 1. Outgoing r'ship
FOUND_INto/from Ziziphus Nummularia (Plant) Rel Props:Reference:ISBN:9788185042138 - 2. Outgoing r'ship
FOUND_INto/from Ziziphus Rugosa (Plant) Rel Props:Reference:ISBN:9788185042138