Ferugin
PubChem CID: 184085
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| Compound Synonyms | Ferugin, 109517-72-8, [(3R,3aS,4S,7S,8aR)-3,7-dihydroxy-8a-methyl-6-methylidene-3-propan-2-yl-2,3a,4,5,7,8-hexahydro-1H-azulen-4-yl] 4-hydroxybenzoate, ((3R,3aS,4S,7S,8aR)-3,7-dihydroxy-8a-methyl-6-methylidene-3-propan-2-yl-2,3a,4,5,7,8-hexahydro-1H-azulen-4-yl) 4-hydroxybenzoate, CHEMBL1836964, DTXSID80911226, 3,7-Dihydroxy-8a-methyl-6-methylidene-3-(propan-2-yl)decahydroazulen-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 | CC1CCC2CCCC2C(CC(C)C2CCCCC2)C1 |
| Np Classifier Class | Daucane sesquiterpenoids |
| Deep Smiles | Occcccc6))C=O)O[C@H]CC=C)[C@H]C[C@@][C@@H]7[C@@]O)CC5))CC)C))))C)))O |
| Heavy Atom Count | 27.0 |
| Classyfire Class | Prenol lipids |
| Scaffold Graph Node Level | CC1CCC2CCCC2C(OC(O)C2CCCCC2)C1 |
| Classyfire Subclass | Sesquiterpenoids |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 579.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | [(3R,3aS,4S,7S,8aR)-3,7-dihydroxy-8a-methyl-6-methylidene-3-propan-2-yl-2,3a,4,5,7,8-hexahydro-1H-azulen-4-yl] 4-hydroxybenzoate |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 3.4 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C22H30O5 |
| Scaffold Graph Node Bond Level | C=C1CCC2CCCC2C(OC(=O)c2ccccc2)C1 |
| Inchi Key | KZSXMCLSPHIQCN-JIWOIOHBSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 4.0 |
| Synonyms | ferugin |
| Esol Class | Moderately soluble |
| Functional Groups | C=C(C)C, CO, cC(=O)OC, cO |
| Compound Name | Ferugin |
| 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 | 5.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C22H30O5/c1-13(2)22(26)10-9-21(4)12-17(24)14(3)11-18(19(21)22)27-20(25)15-5-7-16(23)8-6-15/h5-8,13,17-19,23-24,26H,3,9-12H2,1-2,4H3/t17-,18-,19+,21+,22+/m0/s1 |
| Smiles | CC(C)[C@@]1(CC[C@]2([C@H]1[C@H](CC(=C)[C@H](C2)O)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:9788172362300; ISBN:9788185042138