Strigosine
PubChem CID: 169554
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| Compound Synonyms | Strigosine, 33981-76-9, 2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-ylmethyl 2,3-dihydroxy-3-methylpentanoate, Pentanoic acid, 2,3-dihydroxy-3-methyl-, (hexahydro-1H-pyrrolizin-1-yl)methyl ester, DTXSID20955563, (Hexahydro-1H-pyrrolizin-1-yl)methyl 4,5-dideoxy-3-C-methylpentonatato(3-) |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 70.0 |
| Hydrogen Bond Donor Count | 2.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | C1CC2CCCC2C1 |
| Np Classifier Class | Pyrrolizidine alkaloids |
| Deep Smiles | CCCCC=O)OCCCCNC5CCC5)))))))))))O))O)C |
| Heavy Atom Count | 19.0 |
| Classyfire Class | Pyrrolizidines |
| Scaffold Graph Node Level | C1CC2CCCN2C1 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 335.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-ylmethyl 2,3-dihydroxy-3-methylpentanoate |
| Veber Rule | True |
| Classyfire Superclass | Organoheterocyclic compounds |
| Xlogp | 0.9 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C14H25NO4 |
| Scaffold Graph Node Bond Level | C1CC2CCCN2C1 |
| Inchi Key | NQWNEWFDQVQZAT-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 6.0 |
| Synonyms | strigosine |
| Esol Class | Very soluble |
| Functional Groups | CN(C)C, CO, COC(C)=O |
| Compound Name | Strigosine |
| Exact Mass | 271.178 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 271.178 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 271.35 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 4.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C14H25NO4/c1-3-14(2,18)12(16)13(17)19-9-10-6-8-15-7-4-5-11(10)15/h10-12,16,18H,3-9H2,1-2H3 |
| Smiles | CCC(C)(C(C(=O)OCC1CCN2C1CCC2)O)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 Heliotropium Indicum (Plant) Rel Props:Reference:https://doi.org/10.1093/database/bav075 - 2. Outgoing r'ship
FOUND_INto/from Heliotropium Strigosum (Plant) Rel Props:Reference:ISBN:9788172360481; ISBN:9788185042053