Veranisatin A
PubChem CID: 127870
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| Compound Synonyms | Veranisatin A, 153445-92-2, 5,7,11-trihydroxy-7-(methoxymethyl)-2-methylspiro[9-oxatricyclo[6.3.1.01,5]dodecane-6,3'-oxetane]-2',10-dione, (1R-(1alpha,4beta,5beta,6beta,6abeta,9alpha,9abeta))-Hexahydro-1,5,6a-trihydroxy-5-(methoxymethyl)-9-methylspiro(6H-4,9a-methanocyclopent(d)oxocin-6,3'-oxetane)-2,2'(1H)-dione, Hexahydro-1,5,6a-trihydroxy-5-(methoxymethyl)-9-methylspiro(6H-4,9a-methanocyclopent(d)oxocin-6,3'-oxetane)-2,2'(1H)-dione (1R-(1alpha,4beta,5beta,6beta,6abeta,9alpha,9abeta))-, DTXSID20934752, CHEBI:175343, Spiro(6H-4,9a-methanocyclopent(d)-oxocin-6,3'-oxetane)-2,2'(1H)-dione, hexahydro-5-(methoxymethyl)-9-methyl-1,5,6a-trihydroxy-, (1R-(1-alpha,4-beta,5-beta,6-beta,6a- beta,9-alpha,9a-beta))-, Spiro(6H-4,9a-methanocyclopent(d)oxocin-6,3'-oxetane)-2,2'(1H)-dione, hexahydro-1,5,6a-trihydroxy-5-(methoxymethyl)-9-methyl-, (1R-(1alpha,4beta,5beta,6beta,6abeta,9alpha,9abeta))-, 1,5,6a-trihydroxy-5-(methoxymethyl)-9-methylhexahydrospiro[4,9a-methanocyclopenta[d]oxocine-6,3'-oxetane]-2,2'(1H)-dione, 5',7',11'-trihydroxy-7'-(methoxymethyl)-2'-methyl-9'-oxaspiro[oxetane-3,6'-tricyclo[6.3.1.0^{1,5}]dodecane]-2,10'-dione |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 123.0 |
| Hydrogen Bond Donor Count | 3.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | CC1CC2CC3(CCCC3C3(CCC3C)C2)C1 |
| Np Classifier Class | Prezizaane sesquiterpenoids |
| Deep Smiles | COCCO)COC=O)CCC6)CC8COC4=O)))))O)CCC5C))))))O |
| Heavy Atom Count | 24.0 |
| Classyfire Class | Prenol lipids |
| Description | Constituent of Illicium verum (Chinese star anise). Veranisatin A is found in fruits. |
| Scaffold Graph Node Level | OC1CC23CCCC2C2(COC2O)CC(C3)O1 |
| Classyfire Subclass | Terpene lactones |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 621.0 |
| Database Name | fooddb_chem_all;hmdb_chem_all;imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 5,7,11-trihydroxy-7-(methoxymethyl)-2-methylspiro[9-oxatricyclo[6.3.1.01,5]dodecane-6,3'-oxetane]-2',10-dione |
| Class | Prenol lipids |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | -1.4 |
| Superclass | Lipids and lipid-like molecules |
| Subclass | Terpene lactones |
| Gsk 4 400 Rule | True |
| Molecular Formula | C16H22O8 |
| Scaffold Graph Node Bond Level | O=C1CC23CCCC2C2(COC2=O)CC(C3)O1 |
| Inchi Key | LXPKORXZVZPYLY-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 2.0 |
| State | Solid |
| Synonyms | Veranisatin a, veranisatin a, veranisatins a |
| Esol Class | Very soluble |
| Functional Groups | CO, COC, COC(C)=O, O=C1CCO1 |
| Compound Name | Veranisatin A |
| Kingdom | Organic compounds |
| Exact Mass | 342.131 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 342.131 |
| Hydrogen Bond Acceptor Count | 8.0 |
| Molecular Weight | 342.34 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 7.0 |
| Total Bond Stereocenter Count | 0.0 |
| Molecular Framework | Aliphatic heteropolycyclic compounds |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C16H22O8/c1-8-3-4-16(21)13(8)5-9(24-11(18)10(13)17)15(20,7-22-2)14(16)6-23-12(14)19/h8-10,17,20-21H,3-7H2,1-2H3 |
| Smiles | CC1CCC2(C13CC(C(C24COC4=O)(COC)O)OC(=O)C3O)O |
| Np Classifier Biosynthetic Pathway | Terpenoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | False |
| Taxonomy Direct Parent | Terpene lactones |
| Np Classifier Superclass | Sesquiterpenoids |
- 1. Outgoing r'ship
FOUND_INto/from Illicium Verum (Plant) Rel Props:Reference:https://www.ncbi.nlm.nih.gov/pubmed/8904818