Glaucarubol
PubChem CID: 225484
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| Compound Synonyms | GLAUCARUBOL, NSC14974, MLS002702819, 1448-22-2, CHEMBL1719883, DTXSID80279979, NSC-14974, NCI60_001033, PD011322, SMR001566647 |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 137.0 |
| Hydrogen Bond Donor Count | 5.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | CC1CC2CCC3CCC24C(C1)CC1CCCCC1C34 |
| Np Classifier Class | Quassinoids |
| Deep Smiles | O=COCCCC=CCCC6CC%10CC%14O))CC)CC6OC7))O))O))))))C))O))O)))C |
| Heavy Atom Count | 28.0 |
| Classyfire Class | Prenol lipids |
| Scaffold Graph Node Level | OC1CC2CCC3OCC24C(CC2CCCCC2C34)O1 |
| Classyfire Subclass | Terpene lactones |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 767.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 4,5,8,16,17-pentahydroxy-6,14,18-trimethyl-3,10-dioxapentacyclo[9.8.0.01,7.04,19.013,18]nonadec-14-en-9-one |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | -1.2 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C20H28O8 |
| Scaffold Graph Node Bond Level | O=C1CC2CCC3OCC24C(CC2C=CCCC2C34)O1 |
| Inchi Key | YJIBLZYQKYKXFP-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 0.0 |
| Synonyms | glaucarubol |
| Esol Class | Very soluble |
| Functional Groups | CC=C(C)C, CO, COC(C)(C)O, COC(C)=O |
| Compound Name | Glaucarubol |
| Exact Mass | 396.178 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 396.178 |
| Hydrogen Bond Acceptor Count | 8.0 |
| Molecular Weight | 396.4 |
| Gi Absorption | False |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 12.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C20H28O8/c1-7-4-10(21)15(24)18(3)9(7)5-11-19-6-27-20(26,17(18)19)14(23)8(2)12(19)13(22)16(25)28-11/h4,8-15,17,21-24,26H,5-6H2,1-3H3 |
| Smiles | CC1C2C(C(=O)OC3C24COC(C1O)(C4C5(C(C3)C(=CC(C5O)O)C)C)O)O |
| 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 Ailanthus Excelsa (Plant) Rel Props:Reference:https://www.ncbi.nlm.nih.gov/pubmed/28488218