(1S,2R,4S,7S,8S,11S,13S,14S,15R,17S,20S,21S,24S)-11,13,24-trihydroxy-2,7,11,15,20,24-hexamethyl-5,18-dioxaheptacyclo[13.10.1.02,14.03,12.04,8.016,25.017,21]hexacosa-3(12),16(25)-diene-6,19,26-trione
PubChem CID: 101087895
Connections displayed (default: 10).
Loading graph...
| Ghose Rule | False |
|---|---|
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 130.0 |
| Hydrogen Bond Donor Count | 3.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | CC1CC2CCCC3CC4C5C(C)C(C6CCCC7CC(C)CC7C65)C4C3C2C1 |
| Np Classifier Class | Guaiane sesquiterpenoids |
| Deep Smiles | O=CO[C@H][C@H][C@@H]5C))CC[C@]C=C7[C@]C)C=O)[C@H]5[C@][C@@H]5[C@H]O)C=C5[C@H]OC=O)[C@H][C@@H]5CC[C@]%10C)O)))))C)))))))))C)))))))C)O |
| Heavy Atom Count | 38.0 |
| Classyfire Class | Prenol lipids |
| Description | Constituent of Artemisia absinthium (wormwood). Absintholide is found in alcoholic beverages and herbs and spices. |
| Scaffold Graph Node Level | OC1CC2CCCC3CC4C5C(O)C(C6CCCC7CC(O)OC7C65)C4C3C2O1 |
| Classyfire Subclass | Sesterterpenoids |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1280.0 |
| Database Name | fooddb_chem_all;hmdb_chem_all;imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 13.0 |
| Iupac Name | (1S,2R,4S,7S,8S,11S,13S,14S,15R,17S,20S,21S,24S)-11,13,24-trihydroxy-2,7,11,15,20,24-hexamethyl-5,18-dioxaheptacyclo[13.10.1.02,14.03,12.04,8.016,25.017,21]hexacosa-3(12),16(25)-diene-6,19,26-trione |
| Class | Prenol lipids |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | -0.3 |
| Superclass | Lipids and lipid-like molecules |
| Subclass | Sesterterpenoids |
| Gsk 4 400 Rule | False |
| Molecular Formula | C30H38O8 |
| Scaffold Graph Node Bond Level | O=C1CC2CCCC3=C(C2O1)C1C(=O)C3C2C3=C(CCCC4CC(=O)OC34)CC12 |
| Inchi Key | ANVQPXYQHSOZNE-UMDUJLOZSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 0.0 |
| State | Solid |
| Synonyms | absintholide |
| Esol Class | Soluble |
| Functional Groups | CC(C)=C(C)C, CC(C)=O, CO, COC(C)=O |
| Compound Name | (1S,2R,4S,7S,8S,11S,13S,14S,15R,17S,20S,21S,24S)-11,13,24-trihydroxy-2,7,11,15,20,24-hexamethyl-5,18-dioxaheptacyclo[13.10.1.02,14.03,12.04,8.016,25.017,21]hexacosa-3(12),16(25)-diene-6,19,26-trione |
| Kingdom | Organic compounds |
| Exact Mass | 526.257 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 526.257 |
| Hydrogen Bond Acceptor Count | 8.0 |
| Molecular Weight | 526.6 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 13.0 |
| Total Bond Stereocenter Count | 0.0 |
| Molecular Framework | Aliphatic heteropolycyclic compounds |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C30H38O8/c1-11-13-7-9-27(3,35)15-17(21(13)37-25(11)33)30(6)23-20(31)16-18(29(23,5)19(15)24(30)32)22-14(8-10-28(16,4)36)12(2)26(34)38-22/h11-14,19-23,31,35-36H,7-10H2,1-6H3/t11-,12-,13-,14-,19-,20+,21-,22-,23-,27-,28-,29-,30-/m0/s1 |
| Smiles | C[C@H]1[C@@H]2CC[C@](C3=C([C@H]2OC1=O)[C@@]4([C@H]([C@@H]3O)[C@@]5(C6=C([C@H]4C5=O)[C@@](CC[C@@H]7[C@@H]6OC(=O)[C@H]7C)(C)O)C)C)(C)O |
| Np Classifier Biosynthetic Pathway | Terpenoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Taxonomy Direct Parent | Sesterterpenoids |
| Np Classifier Superclass | Sesquiterpenoids |
- 1. Outgoing r'ship
FOUND_INto/from Artemisia Absinthium (Plant) Rel Props:Reference:ISBN:9788185042114