Feruginidin
PubChem CID: 184086
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| Compound Synonyms | 109517-73-9, Feruginidin, 14-Hydroxyferutinin, DTXSID40911227, 3-Hydroxy-6-(hydroxymethyl)-8a-methyl-3-(propan-2-yl)-1,2,3,3a,4,5,8,8a-octahydroazulen-4-yl 4-hydroxybenzoate |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 87.0 |
| Hydrogen Bond Donor Count | 3.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC(CC1CCCCC2CCCC21)C1CCCCC1 |
| Np Classifier Class | Daucane sesquiterpenoids |
| Deep Smiles | OCC=CCC[C@@H]CC7)OC=O)cccccc6))O))))))))[C@]CC5))O)CC)C))))C |
| Heavy Atom Count | 27.0 |
| Classyfire Class | Prenol lipids |
| Scaffold Graph Node Level | OC(OC1CCCCC2CCCC21)C1CCCCC1 |
| Classyfire Subclass | Sesquiterpenoids |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 577.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Iupac Name | [(3R,3aS)-3-hydroxy-6-(hydroxymethyl)-8a-methyl-3-propan-2-yl-1,2,3a,4,5,8-hexahydroazulen-4-yl] 4-hydroxybenzoate |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 3.2 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C22H30O5 |
| Scaffold Graph Node Bond Level | O=C(OC1CC=CCC2CCCC21)c1ccccc1 |
| Inchi Key | FPUSCWGZFFIOSW-XZJNEJNUSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 5.0 |
| Synonyms | feruginidin |
| Esol Class | Moderately soluble |
| Functional Groups | CC=C(C)C, CO, cC(=O)OC, cO |
| Compound Name | Feruginidin |
| Exact Mass | 374.209 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 374.209 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 374.5 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 4.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C22H30O5/c1-14(2)22(26)11-10-21(3)9-8-15(13-23)12-18(19(21)22)27-20(25)16-4-6-17(24)7-5-16/h4-8,14,18-19,23-24,26H,9-13H2,1-3H3/t18?,19-,21?,22-/m1/s1 |
| Smiles | CC(C)[C@@]1(CCC2([C@H]1C(CC(=CC2)CO)OC(=O)C3=CC=C(C=C3)O)C)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 Ferula Jaeschkeana (Plant) Rel Props:Reference:ISBN:9770972795006