(8E,22Z)-4-hydroxy-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
PubChem CID: 100921101
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| Ghose Rule | True |
|---|---|
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 99.7 |
| Hydrogen Bond Donor Count | 4.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC1CCCCCCCCCCC(C)CCC2CCCC(C2)CC2CCC(CC1)CC2 |
| Np Classifier Class | Polyamines |
| Deep Smiles | O=CNCCCCNCCCNC=O)/C=CccccOccc/C=C/%24))ccc6O))))))))cc6 |
| Heavy Atom Count | 32.0 |
| Classyfire Class | Macrolactams |
| Scaffold Graph Node Level | OC1CCC2CCC(CC2)OC2CCCC(CCC(O)NCCCCNCCCN1)C2 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 643.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | (8E,22Z)-4-hydroxy-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 | 3.1 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C25H29N3O4 |
| Scaffold Graph Node Bond Level | O=C1C=Cc2cccc(c2)Oc2ccc(cc2)C=CC(=O)NCCCNCCCCN1 |
| Inchi Key | QBKGCCSZLPZTIE-HAKHBUOSSA-N |
| Silicos It Class | Poorly soluble |
| Rotatable Bond Count | 0.0 |
| Synonyms | cadabicine |
| Esol Class | Moderately soluble |
| Functional Groups | CNC, c/C=C/C(=O)NC, c/C=CC(=O)NC, cO, cOc |
| Compound Name | (8E,22Z)-4-hydroxy-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 |
| Exact Mass | 435.216 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 435.216 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 435.5 |
| 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/C25H29N3O4/c29-22-11-6-20-8-13-25(31)27-16-2-1-14-26-15-3-17-28-24(30)12-7-19-4-9-21(10-5-19)32-23(22)18-20/h4-13,18,26,29H,1-3,14-17H2,(H,27,31)(H,28,30)/b12-7-,13-8+ |
| Smiles | C1CCNC(=O)/C=C/C2=CC(=C(C=C2)O)OC3=CC=C(C=C3)/C=C\C(=O)NCCCNC1 |
| Np Classifier Biosynthetic Pathway | Alkaloids |
| Defined Bond Stereocenter Count | 2.0 |
| Egan Rule | True |
| Np Classifier Superclass | Ornithine alkaloids |
- 1. Outgoing r'ship
FOUND_INto/from Cadaba Fruticosa (Plant) Rel Props:Reference:ISBN:9788185042084 - 2. Outgoing r'ship
FOUND_INto/from Crateva Nurvala (Plant) Rel Props:Reference:ISBN:9788172363130 - 3. Outgoing r'ship
FOUND_INto/from Crateva Religiosa (Plant) Rel Props:Reference:ISBN:9788172362133