Acetyllythosenine
PubChem CID: 101674027
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| Compound Synonyms | Acetyllythosenine, NS00094196 |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 143.0 |
| Hydrogen Bond Donor Count | 3.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | C1CC2CCCC2C1 |
| Np Classifier Class | Pyrrolizidine alkaloids |
| Deep Smiles | O=CCCO)C)C)))O[C@@H]CCN[C@@H]5C=CC5))COC=O)[C@@]CO)C)C))[C@@H]OC=O)C)))C))O |
| Heavy Atom Count | 32.0 |
| Scaffold Graph Node Level | C1CC2CCCN2C1 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 775.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 4.0 |
| Iupac Name | [(7R,8R)-7-(3-hydroxy-3-methylbutanoyl)oxy-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl (2S)-2-[(1S)-1-acetyloxyethyl]-2,3-dihydroxy-3-methylbutanoate |
| Veber Rule | False |
| Classyfire Superclass | Alkaloids and derivatives |
| Xlogp | -0.8 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C22H35NO9 |
| Scaffold Graph Node Bond Level | C1=CC2CCCN2C1 |
| Inchi Key | RWSVCNGLTCIUJD-RONDGGJASA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 12.0 |
| Synonyms | acetyllithosenine |
| Esol Class | Very soluble |
| Functional Groups | CC(=O)OC, CC=C(C)C, CN(C)C, CO, COC(C)=O |
| Compound Name | Acetyllythosenine |
| Exact Mass | 457.231 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 457.231 |
| Hydrogen Bond Acceptor Count | 10.0 |
| Molecular Weight | 457.5 |
| Gi Absorption | False |
| 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/C22H35NO9/c1-13(31-14(2)24)22(29,21(5,6)28)19(26)30-12-15-7-9-23-10-8-16(18(15)23)32-17(25)11-20(3,4)27/h7,13,16,18,27-29H,8-12H2,1-6H3/t13-,16+,18+,22+/m0/s1 |
| Smiles | C[C@@H]([C@@](C(=O)OCC1=CCN2[C@H]1[C@@H](CC2)OC(=O)CC(C)(C)O)(C(C)(C)O)O)OC(=O)C |
| Np Classifier Biosynthetic Pathway | Alkaloids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | False |
| Np Classifier Superclass | Ornithine alkaloids |
- 1. Outgoing r'ship
FOUND_INto/from Lithospermum Officinale (Plant) Rel Props:Reference:ISBN:9788172362461