Pseudoanisatin
PubChem CID: 44566790
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| Compound Synonyms | pseudoanisatin, CHEMBL504536 |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 104.0 |
| Hydrogen Bond Donor Count | 3.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | CC1CCC2CC(C)CC3(CCCC23)C1 |
| Np Classifier Class | Prezizaane sesquiterpenoids |
| Deep Smiles | O=COC[C@@][C@@][C@@]C7)CC=O)[C@]6C)O))))[C@H]C)C[C@@H]5O)))))O))C |
| Heavy Atom Count | 21.0 |
| Classyfire Class | Lactones |
| Scaffold Graph Node Level | OC1CC2COC(O)CC3(CCCC23)C1 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 532.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 6.0 |
| Iupac Name | (1R,2R,4S,5R,6R,13R)-4,5,13-trihydroxy-2,6,13-trimethyl-8-oxatricyclo[4.4.3.01,5]tridecane-9,12-dione |
| Prediction Hob | 1.0 |
| Veber Rule | True |
| Classyfire Superclass | Organoheterocyclic compounds |
| Xlogp | -0.8 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C15H22O6 |
| Scaffold Graph Node Bond Level | O=C1CC2COC(=O)CC3(CCCC23)C1 |
| Prediction Swissadme | 0.0 |
| Inchi Key | NOHXYGXFTACADH-LDDBHUEJSA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 0.8666666666666667 |
| Rotatable Bond Count | 0.0 |
| Synonyms | pseudoanisatin |
| Esol Class | Very soluble |
| Functional Groups | CC(C)=O, CO, COC(C)=O |
| Compound Name | Pseudoanisatin |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 298.142 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 298.142 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 298.33 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 6.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Esol | -1.1793769999999992 |
| Inchi | InChI=1S/C15H22O6/c1-8-4-9(16)15(20)12(2)7-21-11(18)6-14(8,15)5-10(17)13(12,3)19/h8-9,16,19-20H,4-7H2,1-3H3/t8-,9+,12+,13+,14-,15+/m1/s1 |
| Smiles | C[C@@H]1C[C@@H]([C@]2([C@@]13CC(=O)[C@]([C@@]2(COC(=O)C3)C)(C)O)O)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:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Illicium Henryi (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 3. Outgoing r'ship
FOUND_INto/from Illicium Minwanense (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all