Veranisatin B
PubChem CID: 127871
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| Compound Synonyms | Veranisatin B, 153445-93-3, methyl 5,7,11-trihydroxy-2-methyl-2',10-dioxospiro[9-oxatricyclo[6.3.1.01,5]dodecane-6,3'-oxetane]-7-carboxylate, Methyl (1R-(1alpha,4beta,5beta,6beta,6abeta,9alpha,9abeta))-octahydro-1,5,6a-trihydroxy-9-methyl-2,2'-dioxospiro(6H-4,9a-methanocyclopent(d)oxocin-6,3'-oxetane)-5-carboxylate, Methyl octahydro-1,5,6a-trihydroxy-9-methyl-2,2'-dioxospiro(6H-4,9a-methanocyclopent(d)oxocin-6,3'-oxetane)-5-carboxylate (1R-(1alpha,4beta,5beta,6beta,6abeta,9alpha,9abeta))-, DTXSID80934753, CHEBI:175569, Spiro(6H,4,9a-methanocyclopent(d)oxocin-6,3'-oxetane)-5-carboxylic acid, octahydro-1,5,6a-trihydroxy-9-methyl-2,2'-dioxo-, methyl ester, (1R-(1alpha,4beta,5beta,6beta,6abeta,9alpha,9abeta))-, Spiro(6H-4,9a-methanocyclopent(d)-oxocin-6,3'-oxetane)-5-carboxylic acid, octahydro-2,2'-dioxo-9-methyl-1,5,6a-trihydroxy-, methyl ester, (1R-(1-alpha,4-beta,5-beta,6-beta,6a-beta,9-alpha,9a-beta))-, Methyl 1,5,6a-trihydroxy-9-methyl-2,2'-dioxooctahydrospiro[4,9a-methanocyclopenta[d]oxocine-6,3'-oxetane]-5-carboxylate, methyl 5',7',11'-trihydroxy-2'-methyl-2,10'-dioxo-9'-oxaspiro[oxetane-3,6'-tricyclo[6.3.1.0^{1,5}]dodecane]-7'-carboxylate |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 140.0 |
| 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 | COC=O)CO)COC=O)CCC6)CC8COC4=O)))))O)CCC5C))))))O |
| Heavy Atom Count | 25.0 |
| Classyfire Class | Prenol lipids |
| Description | Constituent of Illicium verum (Chinese star anise). Veranisatin B is found in fruits. |
| Scaffold Graph Node Level | OC1CC23CCCC2C2(COC2O)CC(C3)O1 |
| Classyfire Subclass | Terpene lactones |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 691.0 |
| Database Name | fooddb_chem_all;hmdb_chem_all;imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | methyl 5,7,11-trihydroxy-2-methyl-2',10-dioxospiro[9-oxatricyclo[6.3.1.01,5]dodecane-6,3'-oxetane]-7-carboxylate |
| 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 | C16H20O9 |
| Scaffold Graph Node Bond Level | O=C1CC23CCCC2C2(COC2=O)CC(C3)O1 |
| Inchi Key | BPDHZCGFGOWILW-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 2.0 |
| State | Solid |
| Synonyms | Veranisatin B, Methyl 5',7',11'-trihydroxy-2'-methyl-4,10'-dioxo-9'-oxaspiro[oxetane-3,6'-tricyclo[6.3.1.0¹,⁵]dodecane]-7'-carboxylic acid, Veranisatin b, veranisatin b, veranisatins b |
| Esol Class | Very soluble |
| Functional Groups | CO, COC(C)=O, O=C1CCO1 |
| Compound Name | Veranisatin B |
| Kingdom | Organic compounds |
| Exact Mass | 356.111 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 356.111 |
| Hydrogen Bond Acceptor Count | 9.0 |
| Molecular Weight | 356.32 |
| Gi Absorption | False |
| 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/C16H20O9/c1-7-3-4-15(21)13(7)5-8(25-10(18)9(13)17)16(22,12(20)23-2)14(15)6-24-11(14)19/h7-9,17,21-22H,3-6H2,1-2H3 |
| Smiles | CC1CCC2(C13CC(C(C24COC4=O)(C(=O)OC)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:ISBN:9788172362300; ISBN:9788185042145; ISBN:9788190595216