[(1R,3R,3aS,4S,8aR)-3-hydroxy-6,8a-dimethyl-1-[(Z)-2-methylbut-2-enoyl]oxy-3-propan-2-yl-1,2,3a,4,5,8-hexahydroazulen-4-yl] 3,4-dihydroxybenzoate
PubChem CID: 14563783
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| Ghose Rule | True |
|---|---|
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 113.0 |
| Hydrogen Bond Donor Count | 3.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC(CC1CCCCC2CCCC21)C1CCCCC1 |
| Np Classifier Class | Daucane sesquiterpenoids |
| Deep Smiles | C/C=CC=O)O[C@@H]C[C@@][C@H][C@@]5C)CC=CC[C@@H]7OC=O)cccccc6)O))O)))))))))C))))))O)CC)C)))))))/C |
| Heavy Atom Count | 34.0 |
| Classyfire Class | Prenol lipids |
| Scaffold Graph Node Level | OC(OC1CCCCC2CCCC21)C1CCCCC1 |
| Classyfire Subclass | Sesquiterpenoids |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 846.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | [(1R,3R,3aS,4S,8aR)-3-hydroxy-6,8a-dimethyl-1-[(Z)-2-methylbut-2-enoyl]oxy-3-propan-2-yl-1,2,3a,4,5,8-hexahydroazulen-4-yl] 3,4-dihydroxybenzoate |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 4.9 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C27H36O7 |
| Scaffold Graph Node Bond Level | O=C(OC1CC=CCC2CCCC21)c1ccccc1 |
| Inchi Key | OIVJYFMVWBPZSP-SICYCUDISA-N |
| Silicos It Class | Moderately soluble |
| Rotatable Bond Count | 7.0 |
| Synonyms | angeloyl ferutinianin |
| Esol Class | Moderately soluble |
| Functional Groups | C/C=C(/C)C(=O)OC, CC=C(C)C, CO, cC(=O)OC, cO |
| Compound Name | [(1R,3R,3aS,4S,8aR)-3-hydroxy-6,8a-dimethyl-1-[(Z)-2-methylbut-2-enoyl]oxy-3-propan-2-yl-1,2,3a,4,5,8-hexahydroazulen-4-yl] 3,4-dihydroxybenzoate |
| Exact Mass | 472.246 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 472.246 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 472.6 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 1.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C27H36O7/c1-7-17(5)24(30)34-22-14-27(32,15(2)3)23-21(12-16(4)10-11-26(22,23)6)33-25(31)18-8-9-19(28)20(29)13-18/h7-10,13,15,21-23,28-29,32H,11-12,14H2,1-6H3/b17-7-/t21-,22+,23+,26-,27+/m0/s1 |
| Smiles | C/C=C(/C)\C(=O)O[C@@H]1C[C@]([C@H]2[C@]1(CC=C(C[C@@H]2OC(=O)C3=CC(=C(C=C3)O)O)C)C)(C(C)C)O |
| Np Classifier Biosynthetic Pathway | Terpenoids |
| Defined Bond Stereocenter Count | 1.0 |
| Egan Rule | True |
| Np Classifier Superclass | Sesquiterpenoids |
- 1. Outgoing r'ship
FOUND_INto/from Ferula Jaeschkeana (Plant) Rel Props:Reference:ISBN:9770972795006