Onitisin
PubChem CID: 46849086
Connections displayed (default: 10).
Loading graph...
| Compound Synonyms | Onitisin, (2S)-2,3-Dihydro-4-hydroxy-6-(2-hydroxyethyl)-2-(hydroxymethyl)-2,5,7-trimethyl-1H-inden-1-one, 4-Hydroxypterosin A, HY-N3134, AKOS040762147, FS-9992, CS-0023336, 1H-Inden-1-one, 2,3-dihydro-4-hydroxy-6-(2-hydroxyethyl)-2-(hydroxymet hyl)-2,5,7-trimethyl-, (-)- |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 77.8 |
| Hydrogen Bond Donor Count | 3.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | CC1CCC2CCCCC12 |
| Np Classifier Class | Illudalane sesquiterpenoids |
| Deep Smiles | OCCccC)cccc6C))O))C[C@@]C5=O))C)CO |
| Heavy Atom Count | 19.0 |
| Classyfire Class | Indanes |
| Scaffold Graph Node Level | OC1CCC2CCCCC12 |
| Classyfire Subclass | Indanones |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 356.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 1.0 |
| Iupac Name | (2S)-4-hydroxy-6-(2-hydroxyethyl)-2-(hydroxymethyl)-2,5,7-trimethyl-3H-inden-1-one |
| Veber Rule | True |
| Classyfire Superclass | Benzenoids |
| Xlogp | 1.9 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C15H20O4 |
| Scaffold Graph Node Bond Level | O=C1CCc2ccccc21 |
| Inchi Key | DKTHZTCRZGYKCV-HNNXBMFYSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 3.0 |
| Synonyms | onitisin |
| Esol Class | Soluble |
| Functional Groups | CO, cC(C)=O, cO |
| Compound Name | Onitisin |
| Exact Mass | 264.136 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 264.136 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 264.32 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C15H20O4/c1-8-10(4-5-16)9(2)13(18)11-6-15(3,7-17)14(19)12(8)11/h16-18H,4-7H2,1-3H3/t15-/m0/s1 |
| Smiles | CC1=C(C(=C(C2=C1C(=O)[C@](C2)(C)CO)O)C)CCO |
| 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 Onychium Siliculosum (Plant) Rel Props:Reference:ISBN:9770972795006; ISBN:9788185042138