Capparisinine
PubChem CID: 5373784
Connections displayed (default: 10).
Loading graph...
| Compound Synonyms | Capparisinine, NUYJJSYIZAZKPD-BDLVGCLISA-N |
|---|---|
| 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 | COcccOccc/C=C/C=O)NCCCNCCCCNC=O)/C=C/c%24cc%24)OC))))))))))))))))))))ccc6O |
| 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 | 731.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | (8Z,22E)-4-hydroxy-25,28-dimethoxy-2-oxa-11,15,20-triazatricyclo[22.2.2.13,7]nonacosa-1(27),3,5,7(29),8,22,24(28),25-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 | NUYJJSYIZAZKPD-BDLVGCLISA-N |
| Silicos It Class | Poorly soluble |
| Rotatable Bond Count | 2.0 |
| Synonyms | capparisinine |
| Esol Class | Moderately soluble |
| Functional Groups | CNC, c/C=C/C(=O)NC, cO, cOC, cOc |
| Compound Name | Capparisinine |
| 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/c1-34-23-17-20-18-24(35-2)21(23)8-11-27(33)29-14-4-3-12-28-13-5-15-30-26(32)10-7-19-6-9-22(31)25(16-19)36-20/h6-11,16-18,28,31H,3-5,12-15H2,1-2H3,(H,29,33)(H,30,32)/b10-7-,11-8+ |
| Smiles | COC1=CC2=CC(=C1/C=C/C(=O)NCCCCNCCCNC(=O)/C=C\C3=CC(=C(C=C3)O)O2)OC |
| 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