Artabsinolide B
PubChem CID: 101593134
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| Compound Synonyms | Artabsinolide B, Artemolin, Q87U55CF00, UNII-Q87U55CF00, (3S,3aS,6S,9S,9bS)-3,3a,4,5,6,8,9,9b-Octahydro-6,9-dihydroxy-3,6,9-trimethylazuleno(4,5-b)furan-2,7-dione, 76564-29-9, Azuleno(4,5-b)furan-2,7-dione, 3,3a,4,5,6,8,9,9b-octahydro-6,9-dihydroxy-3,6,9-trimethyl-, (3S,3aS,6S,9S,9bS)-, (3S,3aS,6S,9S,9bS)-6,9-dihydroxy-3,6,9-trimethyl-3,3a,4,5,8,9b-hexahydroazuleno(4,5-b)furan-2,7-dione, (3S,3aS,6S,9S,9bS)-6,9-dihydroxy-3,6,9-trimethyl-3,3a,4,5,8,9b-hexahydroazuleno[4,5-b]furan-2,7-dione, NS00093999 |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 83.8 |
| Hydrogen Bond Donor Count | 2.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | CC1CC2CCCC3C(C)CCC3C2C1 |
| Np Classifier Class | Guaiane sesquiterpenoids |
| Deep Smiles | C[C@@H]C=O)O[C@H][C@H]5CC[C@]C=C7[C@@]C)O)CC5=O))))))C)O |
| Heavy Atom Count | 20.0 |
| Classyfire Class | Lactones |
| Scaffold Graph Node Level | OC1CC2CCCC3C(O)CCC3C2O1 |
| Classyfire Subclass | Gamma butyrolactones |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 536.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | (3S,3aS,6S,9S,9bS)-6,9-dihydroxy-3,6,9-trimethyl-3,3a,4,5,8,9b-hexahydroazuleno[4,5-b]furan-2,7-dione |
| Veber Rule | True |
| Classyfire Superclass | Organoheterocyclic compounds |
| Xlogp | -0.7 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C15H20O5 |
| Scaffold Graph Node Bond Level | O=C1CC2CCCC3=C(CCC3=O)C2O1 |
| Inchi Key | ZSOYDVICJGNUTP-SJXQVPPFSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 0.0 |
| Synonyms | artabsinolide b |
| Esol Class | Very soluble |
| Functional Groups | CC1=C(C)C(=O)CC1, CO, COC(C)=O |
| Compound Name | Artabsinolide B |
| Exact Mass | 280.131 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 280.131 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 280.32 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C15H20O5/c1-7-8-4-5-14(2,18)10-9(16)6-15(3,19)11(10)12(8)20-13(7)17/h7-8,12,18-19H,4-6H2,1-3H3/t7-,8-,12-,14-,15-/m0/s1 |
| Smiles | C[C@H]1[C@@H]2CC[C@](C3=C([C@H]2OC1=O)[C@@](CC3=O)(C)O)(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:ISBN:9788185042114