Isoglabrolide
PubChem CID: 15559941
Connections displayed (default: 10).
Loading graph...
| Compound Synonyms | Isoglabrolide, CHEBI:191964, 3b-Hydroxy-11-oxo-12-oleanen-29,18a-olide, 9-hydroxy-6,10,10,14,15,18,21-heptamethyl-23-oxahexacyclo[19.2.1.01,18.02,15.05,14.06,11]tetracos-2-ene-4,22-dione |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 63.6 |
| Hydrogen Bond Donor Count | 1.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC1CC23CC1CCC2CCC1C2CCC4CCCCC4C2C(C)CC13 |
| Np Classifier Class | Oleanane triterpenoids |
| Deep Smiles | O=CC=CCCC6CC)CCCCC6CC%10)))C)C))O))))))C))C)CCCC6OC=O)CC5)C)CC7))))))C |
| Heavy Atom Count | 34.0 |
| Classyfire Class | Prenol lipids |
| Description | Constituent of Glycyrrhiza glabra (licorice). Isoglabrolide is found in tea and herbs and spices. |
| Scaffold Graph Node Level | OC1CC2C(CCC3CCC4CC32OC4O)C2CCC3CCCCC3C12 |
| Classyfire Subclass | Triterpenoids |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1030.0 |
| Database Name | fooddb_chem_all;imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 9-hydroxy-6,10,10,14,15,18,21-heptamethyl-23-oxahexacyclo[19.2.1.01,18.02,15.05,14.06,11]tetracos-2-ene-4,22-dione |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 5.8 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C30H44O4 |
| Scaffold Graph Node Bond Level | O=C1OC23CC1CCC2CCC1C3=CC(=O)C2C3CCCCC3CCC12 |
| Inchi Key | NCFVZZZXSIOSQB-UHFFFAOYSA-N |
| Silicos It Class | Poorly soluble |
| Rotatable Bond Count | 0.0 |
| Synonyms | 3b-Hydroxy-11-oxo-12-oleanen-29,18a-olide, Isoglabrolide, glabrolide, iso, isoglabrolide |
| Esol Class | Poorly soluble |
| Functional Groups | CC(=O)C=C(C)C, CO, COC(C)=O |
| Compound Name | Isoglabrolide |
| Exact Mass | 468.324 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 468.324 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 468.7 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 9.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C30H44O4/c1-24(2)19-8-11-29(7)22(27(19,5)10-9-21(24)32)18(31)16-20-28(29,6)15-14-26(4)13-12-25(3)17-30(20,26)34-23(25)33/h16,19,21-22,32H,8-15,17H2,1-7H3 |
| Smiles | CC1(C2CCC3(C(C2(CCC1O)C)C(=O)C=C4C3(CCC5(C46CC(CC5)(C(=O)O6)C)C)C)C)C |
| Np Classifier Biosynthetic Pathway | Terpenoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | False |
| Np Classifier Superclass | Triterpenoids |
- 1. Outgoing r'ship
FOUND_INto/from Glycyrrhiza Glabra (Plant) Rel Props:Reference:ISBN:9780896038776; ISBN:9788172363178