Glaucin B
PubChem CID: 14021705
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| Compound Synonyms | Glaucin B, 115458-73-6, [(1R,2R,7S,10R,11S,13R,14R,16S,19S,20S)-19-(furan-3-yl)-9,9,13,20-tetramethyl-5,12,17-trioxo-4,8,15,18-tetraoxahexacyclo[11.9.0.02,7.02,10.014,16.014,20]docosan-11-yl] acetate, HY-N3944, AKOS032962177, FS-10178, CS-0024494 |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 131.0 |
| Hydrogen Bond Donor Count | 0.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | CC1CCC23C(CCC2CC(C)C2C3CCC3C(C4CCCC4)CC(C)C4CC432)C1 |
| Np Classifier Class | Limonoids |
| Deep Smiles | CC=O)O[C@H][C@@H]CC)C)O[C@@H][C@]5COC=O)C6))))[C@@H][C@]C9=O))C)[C@@]O[C@@H]3C=O)O[C@H][C@@]7CC%11))C))ccocc5 |
| Heavy Atom Count | 38.0 |
| Classyfire Class | Prenol lipids |
| Scaffold Graph Node Level | OC1CC2OCC3CC(O)C4C(CCC5C(C6CCOC6)OC(O)C6OC564)C32CO1 |
| Classyfire Subclass | Triterpenoids |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1150.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 10.0 |
| Iupac Name | [(1R,2R,7S,10R,11S,13R,14R,16S,19S,20S)-19-(furan-3-yl)-9,9,13,20-tetramethyl-5,12,17-trioxo-4,8,15,18-tetraoxahexacyclo[11.9.0.02,7.02,10.014,16.014,20]docosan-11-yl] acetate |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 1.8 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C28H32O10 |
| Scaffold Graph Node Bond Level | O=C1CC2OCC3CC(=O)C4C(CCC5C(c6ccoc6)OC(=O)C6OC654)C32CO1 |
| Inchi Key | IHOHGVDNDQTZGL-MDOWBRFOSA-N |
| Silicos It Class | Moderately soluble |
| Rotatable Bond Count | 3.0 |
| Synonyms | glaucin b |
| Esol Class | Moderately soluble |
| Functional Groups | CC(=O)OC, CC(C)=O, COC, COC(C)=O, C[C@]12CCOC(=O)[C@H]1O2, coc |
| Compound Name | Glaucin B |
| Exact Mass | 528.2 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 528.2 |
| Hydrogen Bond Acceptor Count | 10.0 |
| Molecular Weight | 528.5 |
| 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/C28H32O10/c1-13(29)35-18-19-24(2,3)37-16-10-17(30)34-12-27(16,19)15-6-8-25(4)21(14-7-9-33-11-14)36-23(32)22-28(25,38-22)26(15,5)20(18)31/h7,9,11,15-16,18-19,21-22H,6,8,10,12H2,1-5H3/t15-,16-,18-,19+,21-,22+,25-,26-,27-,28+/m0/s1 |
| Smiles | CC(=O)O[C@H]1[C@H]2[C@@]3(COC(=O)C[C@@H]3OC2(C)C)[C@H]4CC[C@]5([C@@H](OC(=O)[C@@H]6[C@@]5([C@@]4(C1=O)C)O6)C7=COC=C7)C |
| Np Classifier Biosynthetic Pathway | Terpenoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Np Classifier Superclass | Triterpenoids |
- 1. Outgoing r'ship
FOUND_INto/from Euodia Glabrifolia (Plant) Rel Props:Reference:ISBN:9788185042084