Oxyallobetulin
PubChem CID: 304256
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| Compound Synonyms | Oxyallobetulin, LACTONE A, 10-hydroxy-4,5,9,9,13,20,20-heptamethyl-24-oxahexacyclo[17.3.2.01,18.04,17.05,14.08,13]tetracosan-23-one, 59246-86-5, NSC197176, DTXSID40974675, BVJDDPRBYGBPKD-UHFFFAOYSA-N, CHEBI:192042, 24035-70-9, NSC195204, NSC-195204, NSC-197176, 3-Hydroxy-19,28-epoxyoleanan-28-one, 59246-88-7 |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 46.5 |
| Hydrogen Bond Donor Count | 1.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC1CC2CCCC13CCC1C4CCC5CCCCC5C4CCC1C23 |
| Np Classifier Class | Oleanane triterpenoids |
| Deep Smiles | OCCCCCC6C)C))CCCC6CCCC6C)CCCC6COC5=O)))CC)C)CC6)))))))))))))C)))))C |
| Heavy Atom Count | 33.0 |
| Classyfire Class | Prenol lipids |
| Description | Isolated from Diospyros lotus (date plum). Oxyallobetulin is found in fruits. |
| Scaffold Graph Node Level | OC1OC2CCCC13CCC1C4CCC5CCCCC5C4CCC1C23 |
| Classyfire Subclass | Triterpenoids |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 876.0 |
| Database Name | fooddb_chem_all;imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 10-hydroxy-4,5,9,9,13,20,20-heptamethyl-24-oxahexacyclo[17.3.2.01,18.04,17.05,14.08,13]tetracosan-23-one |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 7.9 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C30H48O3 |
| Scaffold Graph Node Bond Level | O=C1OC2CCCC13CCC1C4CCC5CCCCC5C4CCC1C23 |
| Inchi Key | BVJDDPRBYGBPKD-UHFFFAOYSA-N |
| Silicos It Class | Poorly soluble |
| Rotatable Bond Count | 0.0 |
| Synonyms | Oxyallobetulin, lactone a, oxyallobetulin |
| Esol Class | Poorly soluble |
| Functional Groups | CO, COC(C)=O |
| Compound Name | Oxyallobetulin |
| Exact Mass | 456.36 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 456.36 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 456.7 |
| 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/C30H48O3/c1-25(2)14-16-30-17-15-28(6)18(22(30)23(25)33-24(30)32)8-9-20-27(5)12-11-21(31)26(3,4)19(27)10-13-29(20,28)7/h18-23,31H,8-17H2,1-7H3 |
| Smiles | CC1(CCC23CCC4(C(C2C1OC3=O)CCC5C4(CCC6C5(CCC(C6(C)C)O)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 Albizia Julibrissin (Plant) Rel Props:Reference:https://www.ncbi.nlm.nih.gov/pubmed/1418582 - 2. Outgoing r'ship
FOUND_INto/from Diospyros Montana (Plant) Rel Props:Reference:ISBN:9788185042084