Cropodine
PubChem CID: 15558975
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| Compound Synonyms | Cropodine, 83601-85-8, 5,6-dihydroxy-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 | 96.3 |
| Hydrogen Bond Donor Count | 2.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | CC1CCCC(C)CC2CCC3CCC(CC1)C32 |
| Np Classifier Class | Pyrrolizidine alkaloids |
| Deep Smiles | O=COCCCNC5CCC5))COC=O)CCC%14C))C)O))C)O |
| Heavy Atom Count | 23.0 |
| Classyfire Class | Pyrrolizidines |
| Scaffold Graph Node Level | OC1CCCC(O)OC2CCN3CCC(CO1)C23 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 525.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 5,6-dihydroxy-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 | 0.1 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C16H25NO6 |
| Scaffold Graph Node Bond Level | O=C1CCCC(=O)OC2CCN3CCC(CO1)C23 |
| Inchi Key | IDBGJRAMJYRSKU-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 0.0 |
| Synonyms | cropodine |
| Esol Class | Very soluble |
| Functional Groups | CN(C)C, CO, COC(C)=O |
| Compound Name | Cropodine |
| Exact Mass | 327.168 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 327.168 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 327.37 |
| 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/C16H25NO6/c1-9-13(18)23-11-5-7-17-6-4-10(12(11)17)8-22-14(19)16(3,21)15(9,2)20/h9-12,20-21H,4-8H2,1-3H3 |
| Smiles | CC1C(=O)OC2CCN3C2C(CC3)COC(=O)C(C1(C)O)(C)O |
| 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