Isocrocandine
PubChem CID: 134715000
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| Compound Synonyms | Isocrocandine, 72903-70-9, (1R,4R,5S,6S,10R,16R)-5-hydroxy-4,5,6-trimethyl-2,8-dioxa-13-azatricyclo[8.5.1.013,16]hexadecane-3,7-dione |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 76.1 |
| Hydrogen Bond Donor Count | 1.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | CC1CCCC(C)CC2CCC3CCC(CC1)C32 |
| Np Classifier Class | Pyrrolizidine alkaloids |
| Deep Smiles | O=CO[C@@H]CCN[C@@H]5[C@@H]CC5))COC=O)[C@H][C@][C@H]%14C))C)O))C |
| Heavy Atom Count | 22.0 |
| Classyfire Class | Pyrrolizidines |
| Scaffold Graph Node Level | OC1CCCC(O)OC2CCN3CCC(CO1)C23 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 481.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 6.0 |
| Iupac Name | (1R,4R,5S,6S,10R,16R)-5-hydroxy-4,5,6-trimethyl-2,8-dioxa-13-azatricyclo[8.5.1.013,16]hexadecane-3,7-dione |
| Veber Rule | True |
| Classyfire Superclass | Organoheterocyclic compounds |
| Xlogp | 1.0 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C16H25NO5 |
| Scaffold Graph Node Bond Level | O=C1CCCC(=O)OC2CCN3CCC(CO1)C23 |
| Inchi Key | HUXORIJETCKEAL-LBHFADQZSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 0.0 |
| Synonyms | isocrocandine |
| Esol Class | Soluble |
| Functional Groups | CN(C)C, CO, COC(C)=O |
| Compound Name | Isocrocandine |
| Exact Mass | 311.173 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 311.173 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 311.37 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 6.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C16H25NO5/c1-9-14(18)21-8-11-4-6-17-7-5-12(13(11)17)22-15(19)10(2)16(9,3)20/h9-13,20H,4-8H2,1-3H3/t9-,10+,11+,12-,13-,16+/m1/s1 |
| Smiles | C[C@@H]1C(=O)OC[C@@H]2CCN3[C@H]2[C@@H](CC3)OC(=O)[C@@H]([C@@]1(C)O)C |
| Np Classifier Biosynthetic Pathway | Alkaloids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Np Classifier Superclass | Ornithine alkaloids |
- 1. Outgoing r'ship
FOUND_INto/from Crotalaria Candicans (Plant) Rel Props:Reference:ISBN:9788185042114