Capparidisine
PubChem CID: 5386445
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| Compound Synonyms | NSC610735, Capparidisine, Capparadisine, NSC-610735 |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 118.0 |
| 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 | COcc/C=C/C=O)NCCCCNCCCNC=O)/C=C/cccOcc%24OC)))cc%24))))cO)cc6 |
| Heavy Atom Count | 36.0 |
| Classyfire Class | Macrolactams |
| Scaffold Graph Node Level | OC1CCC2CCC(CC2)OC2CCCC(CCC(O)NCCCNCCCCN1)C2 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 745.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | (8E,22E)-4-hydroxy-25,26-dimethoxy-2-oxa-11,15,20-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 | 3.0 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C27H33N3O6 |
| Scaffold Graph Node Bond Level | O=C1C=Cc2ccc(cc2)Oc2cccc(c2)C=CC(=O)NCCCNCCCCN1 |
| Inchi Key | VLJFIIWEERHAMV-QYFNTBEASA-N |
| Silicos It Class | Poorly soluble |
| Rotatable Bond Count | 2.0 |
| Synonyms | capparidisine |
| Esol Class | Moderately soluble |
| Functional Groups | CNC, c/C=C/C(=O)NC, cO, cOC, cOc |
| Compound Name | Capparidisine |
| Exact Mass | 495.237 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 495.237 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 495.6 |
| 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/C27H33N3O6/c1-34-26-20-8-11-22(27(26)35-2)36-23-18-19(6-10-21(23)31)7-12-24(32)30-17-5-15-28-14-3-4-16-29-25(33)13-9-20/h6-13,18,28,31H,3-5,14-17H2,1-2H3,(H,29,33)(H,30,32)/b12-7+,13-9+ |
| Smiles | COC1=C\2C=CC(=C1OC)OC3=C(C=CC(=C3)/C=C/C(=O)NCCCNCCCCNC(=O)/C=C2)O |
| 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 Capparis Decidua (Plant) Rel Props:Reference:ISBN:9788185042114