Cadabicine diacetate
PubChem CID: 6442584
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| Compound Synonyms | Cadabicine diacetate, N,O-Diacetylcadabicine, N-Acetylcadabicine acetate, 99964-84-8, 2-Oxa-11,16,20-triazatricyclo(22.2.2.13,7)nonacosa-3,5,7(29),8,22,24,26,27-octaene-10,21-dione, 16-acetyl-4-(acetyloxy)-, (E,E)- |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 114.0 |
| Hydrogen Bond Donor Count | 2.0 |
| 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=C/ccccOccc/C=C%24))ccc6OC=O)C))))))))))cc6)))))))))))))C=O)C |
| Heavy Atom Count | 38.0 |
| Classyfire Class | Macrolactams |
| Scaffold Graph Node Level | OC1CCC2CCC(CC2)OC2CCCC(CCC(O)NCCCCNCCCN1)C2 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 864.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | [(8Z,22E)-16-acetyl-10,21-dioxo-2-oxa-11,16,20-triazatricyclo[22.2.2.13,7]nonacosa-1(26),3,5,7(29),8,22,24,27-octaen-4-yl] acetate |
| Veber Rule | True |
| Classyfire Superclass | Phenylpropanoids and polyketides |
| Xlogp | 3.1 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C29H33N3O6 |
| Scaffold Graph Node Bond Level | O=C1C=Cc2cccc(c2)Oc2ccc(cc2)C=CC(=O)NCCCNCCCCN1 |
| Inchi Key | BPYMTHTWCPMYQF-BMJMZVRVSA-N |
| Silicos It Class | Poorly soluble |
| Rotatable Bond Count | 2.0 |
| Synonyms | cadabicine diacetate |
| Esol Class | Moderately soluble |
| Functional Groups | CC(=O)N(C)C, c/C=C/C(=O)NC, c/C=CC(=O)NC, cOC(C)=O, cOc |
| Compound Name | Cadabicine diacetate |
| Exact Mass | 519.237 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 519.237 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 519.6 |
| 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/C29H33N3O6/c1-21(33)32-18-4-3-16-30-29(36)15-10-24-8-13-26(37-22(2)34)27(20-24)38-25-11-6-23(7-12-25)9-14-28(35)31-17-5-19-32/h6-15,20H,3-5,16-19H2,1-2H3,(H,30,36)(H,31,35)/b14-9+,15-10- |
| Smiles | CC(=O)N1CCCCNC(=O)/C=C\C2=CC(=C(C=C2)OC(=O)C)OC3=CC=C(C=C3)/C=C/C(=O)NCCC1 |
| 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:9788172362089 - 2. Outgoing r'ship
FOUND_INto/from Crateva Nurvala (Plant) Rel Props:Reference:ISBN:9788172362133; ISBN:9788185042114 - 3. Outgoing r'ship
FOUND_INto/from Crateva Religiosa (Plant) Rel Props:Reference:ISBN:9788172362133