Spiramine B
PubChem CID: 500088
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| Compound Synonyms | Spiramine A, Spiramine B, 114531-28-1, NSC636980, NSC636981, PEA53128, B0005-188798, [(1R,2R,3S,5S,7R,8R,12R,13R,18R,21R)-12-methyl-4-methylidene-14,19-dioxa-17-azaheptacyclo[10.7.2.2^{2,5.0^{2,7.0^{8,18.0^{8,21.0^{13,17]tricosan-3-yl] acetate, 12-Methyl-4-methylene-14,19-dioxa-17-azaheptacyclo[10.7.2.2~2,5~.0~2,7~.0~8,18~.0~8,21~.0~13,17~]tricos-3-yl acetate |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 48.0 |
| Hydrogen Bond Donor Count | 0.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC1CC23CCC1CC2C12CCCC4C5CCCC5C1CC3CC42 |
| Deep Smiles | CC=O)OCC=C)CCCC6COCCC6C%10))CC6)CCN6CCO5)))))C)CCC6 |
| Heavy Atom Count | 29.0 |
| Classyfire Class | Prenol lipids |
| Scaffold Graph Node Level | CC1CC23CCC1CC2C12CCCC4C5OCCN5C1OC3CC42 |
| Classyfire Subclass | Diterpenoids |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 813.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | (12-methyl-4-methylidene-14,19-dioxa-17-azaheptacyclo[10.7.2.22,5.02,7.08,18.08,21.013,17]tricosan-3-yl) acetate |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 3.5 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C24H33NO4 |
| Scaffold Graph Node Bond Level | C=C1CC23CCC1CC2C12CCCC4C5OCCN5C1OC3CC42 |
| Inchi Key | ZPELMDXCJZDIBP-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 2.0 |
| Synonyms | spiramine b |
| Esol Class | Moderately soluble |
| Functional Groups | C=C(C)C, COC(C)=O, COC(C)N1CCOC1C |
| Compound Name | Spiramine B |
| Exact Mass | 399.241 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 399.241 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 399.5 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 10.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C24H33NO4/c1-13-15-5-8-24(19(13)28-14(2)26)17(11-15)23-7-4-6-22(3)16(23)12-18(24)29-21(23)25-9-10-27-20(22)25/h15-21H,1,4-12H2,2-3H3 |
| Smiles | CC(=O)OC1C(=C)C2CCC13C(C2)C45CCCC6(C4CC3OC5N7C6OCC7)C |
| Np Classifier Biosynthetic Pathway | Terpenoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Np Classifier Superclass | Diterpenoids |
- 1. Outgoing r'ship
FOUND_INto/from Spiraea Japonica (Plant) Rel Props:Reference:ISBN:9788172363093