(1S,2R,5S,8S,9S,12S,13R,14R,15R,16R,17S,19S,22S,23S,26S,27R)-12,16-dihydroxy-3,8,12,17,19,23-hexamethyl-6,18,25-trioxaoctacyclo[13.11.1.01,17.02,14.04,13.05,9.019,27.022,26]heptacos-3-ene-7,24-dione
PubChem CID: 102054563
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| Compound Synonyms | Anabsin, NS00093996 |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 102.0 |
| Hydrogen Bond Donor Count | 2.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC1CC2CCCC3C(CC4C3C3CC5CC6CCC7CC(C)CC7C54C63)C2C1 |
| Np Classifier Class | Guaiane sesquiterpenoids |
| Deep Smiles | C[C@@H]C=O)O[C@H][C@H]5CC[C@][C@H]C7=CC)[C@H][C@@H]5[C@@H][C@@H][C@]5[C@H]OC=O)[C@H][C@@H]5CC[C@@]%10O[C@@]%11[C@@H]%14O))C)))C)))))C)))))))))))))C)O |
| Heavy Atom Count | 37.0 |
| Classyfire Class | Prenol lipids |
| Scaffold Graph Node Level | OC1CC2CCCC3C(CC4C3C3CC5OC6CCC7CC(O)OC7C54C63)C2O1 |
| Classyfire Subclass | Sesterterpenoids |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1180.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 16.0 |
| Iupac Name | (1S,2R,5S,8S,9S,12S,13R,14R,15R,16R,17S,19S,22S,23S,26S,27R)-12,16-dihydroxy-3,8,12,17,19,23-hexamethyl-6,18,25-trioxaoctacyclo[13.11.1.01,17.02,14.04,13.05,9.019,27.022,26]heptacos-3-ene-7,24-dione |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 1.7 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C30H40O7 |
| Scaffold Graph Node Bond Level | O=C1CC2CCCC3C(=CC4C3C3CC5OC6CCC7CC(=O)OC7C54C63)C2O1 |
| Inchi Key | OVZIMEDUADJHPN-DNTWSTMTSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 0.0 |
| Synonyms | anabsin |
| Esol Class | Moderately soluble |
| Functional Groups | CC(C)=C(C)C, CO, COC, COC(C)=O |
| Compound Name | (1S,2R,5S,8S,9S,12S,13R,14R,15R,16R,17S,19S,22S,23S,26S,27R)-12,16-dihydroxy-3,8,12,17,19,23-hexamethyl-6,18,25-trioxaoctacyclo[13.11.1.01,17.02,14.04,13.05,9.019,27.022,26]heptacos-3-ene-7,24-dione |
| Exact Mass | 512.277 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 512.277 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 512.6 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 16.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C30H40O7/c1-11-14-7-9-27(4,34)20-16(21(14)35-25(11)32)13(3)19-17(20)18-22-28(5)10-8-15-12(2)26(33)36-24(15)30(19,22)29(6,37-28)23(18)31/h11-12,14-15,17-24,31,34H,7-10H2,1-6H3/t11-,12-,14-,15-,17-,18+,19-,20-,21-,22-,23+,24-,27-,28-,29+,30-/m0/s1 |
| Smiles | C[C@H]1[C@@H]2CC[C@]([C@@H]3[C@H]4[C@@H]5[C@H]6[C@@]7(CC[C@H]8[C@@H](C(=O)O[C@@H]8[C@@]6([C@H]4C(=C3[C@H]2OC1=O)C)[C@@]([C@@H]5O)(O7)C)C)C)(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 Artemisia Absinthium (Plant) Rel Props:Reference:https://doi.org/10.15482/usda.adc/1239279