Neoanisatin
PubChem CID: 167309
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| Compound Synonyms | Neoanisatin, 15589-82-9, (1S,2R,5R,6R,7R,8R,11R)-5,7,11-trihydroxy-2,7-dimethylspiro[9-oxatricyclo[6.3.1.01,5]dodecane-6,3'-oxetane]-2',10-dione, Hexahydro-1,5,6a-trihydroxy-5,9-dimethylspiro(6H-4,9a-methanocyclopent(d)oxocin-6,3'-oxetane)-2,2'(1H)-dione (1R-(1alpha,4beta,5beta,6beta,6aalpha,9alpha,9abeta))-, Spiro(6H-4,9a-methanocyclopent(d)oxocin-6,3'-oxetane)-2,2'(1H)-dione, hexahydro-1,5,6a-trihydroxy-5,9-dimethyl-, (1S-(1-alpha,4-beta,5-beta,6-beta,6a-alpha,9-alpha,9a-beta))-, (1R,4R,5R,6R,6aR,9R,9aS)-4,5,6a,7,8,9-Hexahydro-1,5,6a-trihydroxy-5,9-dimethylspiro[6H-4,9a-methanoc, (1S,2R,5R,6R,7R,8R,11R)-5,7,11-trihydroxy-2,7-dimethylspiro(9-oxatricyclo(6.3.1.01,5)dodecane-6,3'-oxetane)-2',10-dione, DTXSID30935311, (1r,4r,5r,6r,6Ar,9r,9as)-4,5,6a,7,8,9-hexahydro-1,5,6a-trihydroxy-5,9-dimethylspiro[6h-4,9a-methanocyclopenta[d]oxocin-6,3'-oxetane]-2,2'(1H)-dione, 1,5,6a-Trihydroxy-5,9-dimethylhexahydrospiro[4,9a-methanocyclopenta[d]oxocine-6,3'-oxetane]-2,2'(1H)-dione |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 113.0 |
| 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 | O=CO[C@@H]C[C@@][C@H]6O))[C@H]C)CC[C@@]5[C@@][C@@]9C)O))COC4=O)))))O |
| Heavy Atom Count | 22.0 |
| Classyfire Class | Prenol lipids |
| Scaffold Graph Node Level | OC1CC23CCCC2C2(COC2O)CC(C3)O1 |
| Classyfire Subclass | Terpene lactones |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 590.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 7.0 |
| Iupac Name | (1S,2R,5R,6R,7R,8R,11R)-5,7,11-trihydroxy-2,7-dimethylspiro[9-oxatricyclo[6.3.1.01,5]dodecane-6,3'-oxetane]-2',10-dione |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | -0.9 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C15H20O7 |
| Scaffold Graph Node Bond Level | O=C1CC23CCCC2C2(COC2=O)CC(C3)O1 |
| Inchi Key | OHFIOPJOZFMKFF-HIIDGFEESA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 0.0 |
| Synonyms | neoanisatin |
| Esol Class | Very soluble |
| Functional Groups | CO, COC(C)=O, O=C1CCO1 |
| Compound Name | Neoanisatin |
| Exact Mass | 312.121 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 312.121 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 312.31 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 7.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C15H20O7/c1-7-3-4-15(20)13(7)5-8(22-10(17)9(13)16)12(2,19)14(15)6-21-11(14)18/h7-9,16,19-20H,3-6H2,1-2H3/t7-,8-,9+,12+,13+,14+,15-/m1/s1 |
| Smiles | C[C@@H]1CC[C@]2([C@@]13C[C@H]([C@]([C@@]24COC4=O)(C)O)OC(=O)[C@@H]3O)O |
| Np Classifier Biosynthetic Pathway | Terpenoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Np Classifier Superclass | Sesquiterpenoids |
- 1. Outgoing r'ship
FOUND_INto/from Illicium Anisatum (Plant) Rel Props:Reference:ISBN:9780387706375; ISBN:9788172360481; ISBN:9788172362300; ISBN:9788185042053 - 2. Outgoing r'ship
FOUND_INto/from Illicium Religiosum (Plant) Rel Props:Reference:ISBN:9788185042053