Nummularine F
PubChem CID: 5281594
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| Compound Synonyms | Nummularine F, 58775-98-7, DTXSID00415150, (3S,7S,10S,13Z)-10-[(2S)-butan-2-yl]-6-[2-(dimethylamino)acetyl]-2-oxa-6,9,12-triazatricyclo[13.2.2.03,7]nonadeca-1(18),13,15(19),16-tetraene-8,11-dione, C10011, (3S,7S,10S,13Z)-10-((2S)-butan-2-yl)-6-(2-(dimethylamino)acetyl)-2-oxa-6,9,12-triazatricyclo(13.2.2.03,7)nonadeca-1(18),13,15(19),16-tetraene-8,11-dione, CHEBI:7658, DTXCID90366001, Q27107552 |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 91.0 |
| Hydrogen Bond Donor Count | 2.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | CC1CCCC2CCC(CC2)CC2CCCC2C(C)CC1 |
| Np Classifier Class | Ansa peptide alkaloids |
| Deep Smiles | CC[C@@H][C@@H]NC=O)[C@@H][C@H]CCN5C=O)CNC)C)))))))Occcc/C=CNC%14=O)))))cc6))))))))))))C |
| Heavy Atom Count | 31.0 |
| Classyfire Class | Carboxylic acids and derivatives |
| Scaffold Graph Node Level | OC1CNC(O)C2NCCC2OC2CCC(CCN1)CC2 |
| Classyfire Subclass | Amino acids, peptides, and analogues |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 687.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 4.0 |
| Iupac Name | (3S,7S,10S,13Z)-10-[(2S)-butan-2-yl]-6-[2-(dimethylamino)acetyl]-2-oxa-6,9,12-triazatricyclo[13.2.2.03,7]nonadeca-1(18),13,15(19),16-tetraene-8,11-dione |
| Veber Rule | True |
| Classyfire Superclass | Organic acids and derivatives |
| Xlogp | 2.2 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C23H32N4O4 |
| Scaffold Graph Node Bond Level | O=C1CNC(=O)C2NCCC2Oc2ccc(cc2)C=CN1 |
| Inchi Key | JPEVGZLXTREPOA-WRFCVBCGSA-N |
| Silicos It Class | Moderately soluble |
| Rotatable Bond Count | 4.0 |
| Synonyms | nummularine f |
| Esol Class | Soluble |
| Functional Groups | CC(=O)N(C)C, CN(C)C, CNC(C)=O, c/C=CNC(C)=O, cOC |
| Compound Name | Nummularine F |
| Exact Mass | 428.242 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 428.242 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 428.5 |
| 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/C23H32N4O4/c1-5-15(2)20-22(29)24-12-10-16-6-8-17(9-7-16)31-18-11-13-27(19(28)14-26(3)4)21(18)23(30)25-20/h6-10,12,15,18,20-21H,5,11,13-14H2,1-4H3,(H,24,29)(H,25,30)/b12-10-/t15-,18-,20-,21-/m0/s1 |
| Smiles | CC[C@H](C)[C@H]1C(=O)N/C=C\C2=CC=C(C=C2)O[C@H]3CCN([C@@H]3C(=O)N1)C(=O)CN(C)C |
| 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 Nummularia (Plant) Rel Props:Reference:ISBN:9788185042084