Glaucolide B
PubChem CID: 442250
Connections displayed (default: 10).
Loading graph...
| Compound Synonyms | Glaucolide B, CHEMBL4278902, 11091-27-3, C09465, CHEBI:5375, DTXSID50911894, BDBM50466096, Q27106740, [(1S,2R,4R,8R,10S)-8,10-diacetyloxy-4,8-dimethyl-7,13-dioxo-3,14-dioxatricyclo[9.3.0.02,4]tetradec-11-en-12-yl]methyl acetate, 8-[(Acetyloxy)methyl]-1a,5-dimethyl-4,9-dioxo-1a,2,3,4,5,6,7,9,10a,10b-decahydrooxireno[9,10]cyclodeca[1,2-b]furan-5,7-diyl diacetate |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 135.0 |
| Hydrogen Bond Donor Count | 0.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | CC1CCCC2CC(C)CC2C2CC2CC1 |
| Np Classifier Class | Germacrane sesquiterpenoids |
| Deep Smiles | CC=O)OCC=C[C@@H]OC=O)C)))C[C@@]C)OC=O)C)))C=O)CC[C@@][C@@H][C@H]%10OC%13=O))))O3))C |
| Heavy Atom Count | 31.0 |
| Classyfire Class | Prenol lipids |
| Scaffold Graph Node Level | OC1CCCC2CC(O)OC2C2OC2CC1 |
| Classyfire Subclass | Terpene lactones |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 873.0 |
| Database Name | imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Uniprot Id | Q4QEW7, Q02127 |
| Iupac Name | [(1S,2R,4R,8R,10S)-8,10-diacetyloxy-4,8-dimethyl-7,13-dioxo-3,14-dioxatricyclo[9.3.0.02,4]tetradec-11-en-12-yl]methyl acetate |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | -0.5 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C21H26O10 |
| Scaffold Graph Node Bond Level | O=C1CCCC2=CC(=O)OC2C2OC2CC1 |
| Inchi Key | JNLNEIIZZQABDP-ZBWGKUOUSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 7.0 |
| Synonyms | glaucolide b |
| Esol Class | Very soluble |
| Functional Groups | CC(=O)OC, CC(C)=O, CC1=C(C)COC1=O, COC(C)=O, C[C@@]1(C)O[C@@H]1C |
| Compound Name | Glaucolide B |
| Exact Mass | 438.153 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 438.153 |
| Hydrogen Bond Acceptor Count | 10.0 |
| Molecular Weight | 438.4 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C21H26O10/c1-10(22)27-9-13-16-14(28-11(2)23)8-21(5,30-12(3)24)15(25)6-7-20(4)18(31-20)17(16)29-19(13)26/h14,17-18H,6-9H2,1-5H3/t14-,17-,18+,20+,21+/m0/s1 |
| Smiles | CC(=O)OCC1=C2[C@H](C[C@@](C(=O)CC[C@@]3([C@@H]([C@H]2OC1=O)O3)C)(C)OC(=O)C)OC(=O)C |
| Np Classifier Biosynthetic Pathway | Terpenoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | False |
| Np Classifier Superclass | Sesquiterpenoids |
- 1. Outgoing r'ship
FOUND_INto/from Coix Lacryma-Jobi (Plant) Rel Props:Source_db:npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Pseudelephantopus Spicatus (Plant) Rel Props:Reference:ISBN:9788185042145