Cadabicine methyl ether
PubChem CID: 131752733
Connections displayed (default: 10).
Loading graph...
| Compound Synonyms | Cadabicine methyl ether, O-Methylcadabicine, CHEBI:168569, (22Z)-4-methoxy-2-oxa-11,16,20-triazatricyclo[22.2.2.13,7]nonacosa-1(26),3,5,7(29),8,22,24,27-octaene-10,21-dione |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 88.7 |
| Hydrogen Bond Donor Count | 3.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC1CCCCCCCCCCC(C)CCC2CCCC(C2)CC2CCC(CC1)CC2 |
| Np Classifier Class | Polyamines |
| Deep Smiles | COcccccc6Occcccc6))/C=CC=O)NCCCNCCCCNC=O)C=C%24 |
| Heavy Atom Count | 33.0 |
| Classyfire Class | Macrolactams |
| Scaffold Graph Node Level | OC1CCC2CCC(CC2)OC2CCCC(CCC(O)NCCCCNCCCN1)C2 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 658.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | (22Z)-4-methoxy-2-oxa-11,16,20-triazatricyclo[22.2.2.13,7]nonacosa-1(26),3,5,7(29),8,22,24,27-octaene-10,21-dione |
| Veber Rule | True |
| Classyfire Superclass | Phenylpropanoids and polyketides |
| Xlogp | 3.4 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C26H31N3O4 |
| Scaffold Graph Node Bond Level | O=C1C=Cc2cccc(c2)Oc2ccc(cc2)C=CC(=O)NCCCNCCCCN1 |
| Inchi Key | IXYCICGPUOJVOW-IWFLNBKMSA-N |
| Silicos It Class | Poorly soluble |
| Rotatable Bond Count | 1.0 |
| Synonyms | cadabicine methyl ether |
| Esol Class | Moderately soluble |
| Functional Groups | CNC, c/C=CC(=O)NC, cC=CC(=O)NC, cOC, cOc |
| Compound Name | Cadabicine methyl ether |
| Exact Mass | 449.231 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 449.231 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 449.5 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 2.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C26H31N3O4/c1-32-23-12-7-21-9-14-26(31)28-17-3-2-15-27-16-4-18-29-25(30)13-8-20-5-10-22(11-6-20)33-24(23)19-21/h5-14,19,27H,2-4,15-18H2,1H3,(H,28,31)(H,29,30)/b13-8-,14-9? |
| Smiles | COC1=C2C=C(C=C1)C=CC(=O)NCCCCNCCCNC(=O)/C=C\C3=CC=C(O2)C=C3 |
| Np Classifier Biosynthetic Pathway | Alkaloids |
| Defined Bond Stereocenter Count | 1.0 |
| Egan Rule | True |
| Np Classifier Superclass | Ornithine alkaloids |
- 1. Outgoing r'ship
FOUND_INto/from Cadaba Fruticosa (Plant) Rel Props:Reference:ISBN:9788172362089 - 2. Outgoing r'ship
FOUND_INto/from Crateva Nurvala (Plant) Rel Props:Reference:ISBN:9788172362133 - 3. Outgoing r'ship
FOUND_INto/from Crateva Religiosa (Plant) Rel Props:Reference:ISBN:9788172362133