Anisatin
PubChem CID: 115121
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| Compound Synonyms | Anisatin, 5230-87-5, (-)-Anisatin, aniasatin, W9K8802FZL, DTXSID6058396, Spiro(6H-4,9a-methanocyclopent(d)oxocin-6,3'-oxetane)-2,2'(1H)-dione, 4a-beta,5,6a,7,8,9-hexahydro-5,9a-dimethyl-1-alpha,5-beta,6a-beta,7-beta-tetrahydroxy-, Spiro(6H-4,9a-methanocyclopent(d)oxocin-6,3'-oxetane)-2,2'(1H)-dione, hexahydro-1,5,6a,7-tetrahydroxy-5,9-dimethyl-, (1R,3'S,4R,5R,6aR,7R,9R,9aS)-, (1S,2R,4R,5R,6S,7R,8R,11R)-4,5,7,11-tetrahydroxy-2,7-dimethylspiro[9-oxatricyclo[6.3.1.01,5]dodecane-6,3'-oxetane]-2',10-dione, Spiro(6H-4,9a-methanocyclopent(d)oxocin-6,3'-oxetane)-2,2'(1H)-dione, hexahydro-1,5,6a,7-tetrahydroxy-5,9-dimethyl-, (1R-(1alpha,4beta,5beta,6beta,6abeta,7beta,9alpha,9abeta))-, 4A.BETA.,5,6A,7,8,9-HEXAHYDRO-1.ALPHA.,5.BETA.,6A.BETA.,7.BETA.-TETRAHYDROXY-5,9.ALPHA.-DIMETHYLSPIRO(6H-4,9A-METHANOCYCLOPENT(D)OXOCIN-6,3'-OXETANE)-2,2'(1H)-DIONE, UNII-W9K8802FZL, 4',5',7',11'-tetrahydroxy-2',7'-dimethyl-9'-oxaspiro(oxetane-3,6'-tricyclo(6.3.1.01,5)dodecane)-4,10'-dione, 4',5',7',11'-tetrahydroxy-2',7'-dimethyl-9'-oxaspiro[oxetane-3,6'-tricyclo[6.3.1.01,5]dodecane]-4,10'-dione, SCHEMBL638960, CHEMBL220362, DTXCID7032135, GEVWHIDSUOMVRI-QWNPAUMXSA-N, HY-N9506, Spiro(6H-4,9a-methanocyclopent(d)oxocin-6,3'-oxetane)-2,2'(1H)-dione, hexahydro-1,5,6a,7-tetrahydroxy-5,9-dimethyl-, BDBM50476092, AKOS040734796, DA-50486, 1ST169186, CS-0182027, NS00075481, G18467, Q2850134, 4ABETA,5,6A,7,8,9-HEXAHYDRO-1ALPHA,5BETA,6ABETA,7BETA-TETRAHYDROXY-5,9ALPHA-DIMETHYLSPIRO(6H-4,9A-METHANOCYCLOPENT(D)OXOCIN-6,3'-OXETANE)-2,2'(1H)-DIONE |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 134.0 |
| Hydrogen Bond Donor Count | 4.0 |
| 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)C[C@H][C@@]5[C@@][C@@]9C)O))COC4=O)))))O))O |
| Heavy Atom Count | 23.0 |
| Classyfire Class | Prenol lipids |
| Scaffold Graph Node Level | OC1CC23CCCC2C2(COC2O)CC(C3)O1 |
| Classyfire Subclass | Terpene lactones |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 621.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 8.0 |
| Uniprot Id | P14780 |
| Iupac Name | (1S,2R,4R,5R,6S,7R,8R,11R)-4,5,7,11-tetrahydroxy-2,7-dimethylspiro[9-oxatricyclo[6.3.1.01,5]dodecane-6,3'-oxetane]-2',10-dione |
| Prediction Hob | 1.0 |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | -1.9 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C15H20O8 |
| Scaffold Graph Node Bond Level | O=C1CC23CCCC2C2(COC2=O)CC(C3)O1 |
| Prediction Swissadme | 0.0 |
| Inchi Key | GEVWHIDSUOMVRI-QWNPAUMXSA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 0.8666666666666667 |
| Logs | -3.538 |
| Rotatable Bond Count | 0.0 |
| Logd | -0.498 |
| Synonyms | anisatin |
| Esol Class | Very soluble |
| Functional Groups | CO, COC(C)=O, O=C1CCO1 |
| Compound Name | Anisatin |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 328.116 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 328.116 |
| Hydrogen Bond Acceptor Count | 8.0 |
| Molecular Weight | 328.31 |
| Gi Absorption | False |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 8.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Esol | -0.6848654000000001 |
| Inchi | InChI=1S/C15H20O8/c1-6-3-7(16)15(21)13(6)4-8(23-10(18)9(13)17)12(2,20)14(15)5-22-11(14)19/h6-9,16-17,20-21H,3-5H2,1-2H3/t6-,7-,8-,9+,12+,13+,14+,15-/m1/s1 |
| Smiles | C[C@@H]1C[C@H]([C@]2([C@@]13C[C@H]([C@]([C@@]24COC4=O)(C)O)OC(=O)[C@@H]3O)O)O |
| Nring | 4.0 |
| Np Classifier Biosynthetic Pathway | Terpenoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | False |
| Np Classifier Superclass | Sesquiterpenoids |
- 1. Outgoing r'ship
FOUND_INto/from Illicium Anisatum (Plant) Rel Props:Reference:https://www.ncbi.nlm.nih.gov/pubmed/6974321 - 2. Outgoing r'ship
FOUND_INto/from Illicium Religiosum (Plant) Rel Props:Reference:ISBN:9788185042053 - 3. Outgoing r'ship
FOUND_INto/from Illicium Verum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all