Galericulin
PubChem CID: 6442421
Connections displayed (default: 10).
Loading graph...
| Compound Synonyms | Galericulin, 129145-62-6, 2-Butenoic acid, 2-methyl-, (1R,2S,3R,4aR,5S,6R,8S,8aR)-8-(acetyloxy)-8a- ((acetyloxy)methyl)octahydro-3-hydroxy-5,6-dimethyl-5-((2S,3aS,6aS)-2,3,3a,6a-tetrahydrofuro(2,3-b)furan-2-yl)spiro(naphthalene-1(2H),2'-oxiran)-2-yl ester, (2E)- |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 130.0 |
| Hydrogen Bond Donor Count | 1.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | C1CC2CC(C3CCCC4C3CCCC43CC3)CC2C1 |
| Np Classifier Class | Colensane and Clerodane diterpenoids |
| Deep Smiles | C/C=C/C=O)O[C@H][C@H]O)C[C@H][C@@]C6CO3)))COC=O)C))))[C@@H]OC=O)C)))C[C@H][C@]6C)CO[C@H][C@@H]C5)C=CO5))))))))C)))))))))))C |
| Heavy Atom Count | 39.0 |
| Classyfire Class | Carboxylic acids and derivatives |
| Scaffold Graph Node Level | C1CC(C2CC3CCOC3O2)C2CCCC3(CO3)C2C1 |
| Classyfire Subclass | Tricarboxylic acids and derivatives |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1080.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 9.0 |
| Iupac Name | [(2S,3R,4aR,5S,6R,8S,8aR)-5-[(3aS,6aS)-3a,4,5,6a-tetrahydrofuro[2,3-b]furan-5-yl]-8-acetyloxy-8a-(acetyloxymethyl)-3-hydroxy-5,6-dimethylspiro[3,4,4a,6,7,8-hexahydro-2H-naphthalene-1,2'-oxirane]-2-yl] (E)-2-methylbut-2-enoate |
| Veber Rule | True |
| Classyfire Superclass | Organic acids and derivatives |
| Xlogp | 2.8 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C29H40O10 |
| Scaffold Graph Node Bond Level | C1=CC2CC(C3CCCC4C3CCCC43CO3)OC2O1 |
| Inchi Key | SFXGUONTLJEXHK-FFIDEYKUSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 9.0 |
| Synonyms | galericulin |
| Esol Class | Moderately soluble |
| Functional Groups | C/C=C(C)C(=O)OC, CC(=O)OC, CC1(C)CO1, CO, COC(C)=O, CO[C@H]1CC=CO1 |
| Compound Name | Galericulin |
| Exact Mass | 548.262 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 548.262 |
| Hydrogen Bond Acceptor Count | 10.0 |
| Molecular Weight | 548.6 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 11.0 |
| Total Bond Stereocenter Count | 1.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C29H40O10/c1-7-15(2)25(33)39-24-20(32)12-21-27(6,22-11-19-8-9-34-26(19)38-22)16(3)10-23(37-18(5)31)28(21,13-35-17(4)30)29(24)14-36-29/h7-9,16,19-24,26,32H,10-14H2,1-6H3/b15-7+/t16-,19-,20-,21-,22?,23+,24+,26+,27+,28+,29?/m1/s1 |
| Smiles | C/C=C(\C)/C(=O)O[C@H]1[C@@H](C[C@@H]2[C@@]([C@@H](C[C@@H]([C@]2(C13CO3)COC(=O)C)OC(=O)C)C)(C)C4C[C@H]5C=CO[C@H]5O4)O |
| Np Classifier Biosynthetic Pathway | Terpenoids |
| Defined Bond Stereocenter Count | 1.0 |
| Egan Rule | True |
| Np Classifier Superclass | Diterpenoids |
- 1. Outgoing r'ship
FOUND_INto/from Scutellaria Galericulata (Plant) Rel Props:Reference:ISBN:9788172363093