Clausenolide
PubChem CID: 5458600
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| Compound Synonyms | CLAUSENOLIDE, DTXSID70420014, 71899-58-6, (1R,2R,4S,7S,8S,10S,12R,13S)-7-(furan-3-yl)-10,13-dihydroxy-1,8,12,13,15,15-hexamethyl-3,6,14-trioxapentacyclo(9.7.0.02,4.02,8.012,16)octadecane-5,18-dione, (1R,2R,4S,7S,8S,10S,12R,13S)-7-(furan-3-yl)-10,13-dihydroxy-1,8,12,13,15,15-hexamethyl-3,6,14-trioxapentacyclo[9.7.0.02,4.02,8.012,16]octadecane-5,18-dione, DTXCID50370861, NSC294578 |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 119.0 |
| Hydrogen Bond Donor Count | 2.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | CC1CC(C2CCCC2)C2CCC3C4CCCC4CC(C)C3C23CC13 |
| Np Classifier Class | Limonoids |
| Deep Smiles | O[C@H]C[C@@]C)[C@@H]OC=O)[C@@H][C@@]6[C@]C%10[C@]C)CCC6=O)))CO[C@]5C)O)))C)C)))))C))O3)))))ccocc5 |
| Heavy Atom Count | 33.0 |
| Classyfire Class | Steroids and steroid derivatives |
| Scaffold Graph Node Level | OC1CC2COCC2C2CCC3C(C4CCOC4)OC(O)C4OC34C12 |
| Classyfire Subclass | Steroid lactones |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 949.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 8.0 |
| Iupac Name | (1R,2R,4S,7S,8S,10S,12R,13S)-7-(furan-3-yl)-10,13-dihydroxy-1,8,12,13,15,15-hexamethyl-3,6,14-trioxapentacyclo[9.7.0.02,4.02,8.012,16]octadecane-5,18-dione |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 1.1 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C25H32O8 |
| Scaffold Graph Node Bond Level | O=C1OC(c2ccoc2)C2CCC3C4COCC4CC(=O)C3C23OC13 |
| Inchi Key | ABUJYLRTXBVIRH-KNFPJBQWSA-N |
| Silicos It Class | Moderately soluble |
| Rotatable Bond Count | 1.0 |
| Synonyms | clausenolide |
| Esol Class | Soluble |
| Functional Groups | CC(C)=O, CO, CO[C@@](C)(C)O, C[C@]12CCOC(=O)[C@H]1O2, coc |
| Compound Name | Clausenolide |
| Exact Mass | 460.21 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 460.21 |
| Hydrogen Bond Acceptor Count | 8.0 |
| Molecular Weight | 460.5 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 10.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C25H32O8/c1-20(2)14-9-15(27)23(5)16(22(14,4)24(6,29)33-20)13(26)10-21(3)17(12-7-8-30-11-12)31-19(28)18-25(21,23)32-18/h7-8,11,13-14,16-18,26,29H,9-10H2,1-6H3/t13-,14?,16?,17-,18+,21-,22-,23+,24-,25+/m0/s1 |
| Smiles | C[C@@]12C[C@@H](C3[C@@]4(C(CC(=O)[C@]3([C@@]15[C@H](O5)C(=O)O[C@H]2C6=COC=C6)C)C(O[C@]4(C)O)(C)C)C)O |
| Np Classifier Biosynthetic Pathway | Terpenoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Np Classifier Superclass | Triterpenoids |
- 1. Outgoing r'ship
FOUND_INto/from Clausena Anisata (Plant) Rel Props:Reference:ISBN:9788172362133 - 2. Outgoing r'ship
FOUND_INto/from Clausena Heptaphylla (Plant) Rel Props:Reference:ISBN:9788172360481; ISBN:9788172362133; ISBN:9788185042084