6-O-Tiglorylbutyrylhelenalin
PubChem CID: 6442202
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| Compound Synonyms | 6-O-Tiglorylbutyrylhelenalin, Helenalin tiglate, 89708-26-9, [(3aR,5R,5aR,8aR,9S,9aR)-5,8a-dimethyl-1-methylidene-2,8-dioxo-3a,4,5,5a,9,9a-hexahydroazuleno[6,5-b]furan-9-yl] (E)-2-methylbut-2-enoate, 6-O-tigloylhelenalin, CHEMBL486397, AKOS040734131 |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 69.7 |
| Hydrogen Bond Donor Count | 0.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC1CC2CCC3CCC(C)C3CC2C1C |
| Np Classifier Class | Pseudoguaiane sesquiterpenoids |
| Deep Smiles | C/C=C/C=O)O[C@H][C@H][C@@H]C[C@H][C@H][C@@]7C)C=O)C=C5)))))C)))OC=O)C5=C)))))))))C |
| Heavy Atom Count | 25.0 |
| Classyfire Class | Prenol lipids |
| Scaffold Graph Node Level | CC1C(O)OC2CCC3CCC(O)C3CC21 |
| Classyfire Subclass | Terpene lactones |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 716.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 6.0 |
| Iupac Name | [(3aR,5R,5aR,8aR,9S,9aR)-5,8a-dimethyl-1-methylidene-2,8-dioxo-3a,4,5,5a,9,9a-hexahydroazuleno[6,5-b]furan-9-yl] (E)-2-methylbut-2-enoate |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 3.2 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C20H24O5 |
| Scaffold Graph Node Bond Level | C=C1C(=O)OC2CCC3C=CC(=O)C3CC12 |
| Inchi Key | IRVAQGHUDIVGEA-UZYNNVTJSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 3.0 |
| Synonyms | 6-o-tigloyl-helenalin, 6-o-tigloylhelenalin |
| Esol Class | Soluble |
| Functional Groups | C/C=C(C)C(=O)OC, C=C1CCOC1=O, O=C1C=CCC1 |
| Compound Name | 6-O-Tiglorylbutyrylhelenalin |
| Exact Mass | 344.162 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 344.162 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 344.4 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 6.0 |
| Total Bond Stereocenter Count | 1.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C20H24O5/c1-6-10(2)18(22)25-17-16-12(4)19(23)24-14(16)9-11(3)13-7-8-15(21)20(13,17)5/h6-8,11,13-14,16-17H,4,9H2,1-3,5H3/b10-6+/t11-,13+,14-,16-,17+,20+/m1/s1 |
| Smiles | C/C=C(\C)/C(=O)O[C@H]1[C@H]2[C@@H](C[C@H]([C@H]3[C@]1(C(=O)C=C3)C)C)OC(=O)C2=C |
| 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 Arnica Montana (Plant) Rel Props:Reference:https://www.ncbi.nlm.nih.gov/pubmed/20837387