[(1R,2R,3S,4R,5S,6R,8S,10S,11S,12S,13S,16S,17R,19S,20R)-17-acetyloxy-6-(2,5-dioxofuran-3-yl)-3,4,12-trihydroxy-1,5,11,16-tetramethyl-7-oxo-9,14-dioxahexacyclo[11.6.1.02,11.05,10.08,10.016,20]icosan-19-yl] (E)-2-methylbut-2-enoate
PubChem CID: 102588495
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| Ghose Rule | False |
|---|---|
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 195.0 |
| Hydrogen Bond Donor Count | 3.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | CC1CC(C)C(C2C(C)C3CC34C3CC5CCC6CCCC(C3CCC24)C65)C1 |
| Np Classifier Class | Limonoids |
| Deep Smiles | C/C=C/C=O)O[C@H]C[C@@H]OC=O)C)))[C@][C@H][C@@]6C)[C@H][C@H]O)[C@H]O)[C@][C@][C@]6C)[C@@H][C@H]%10OC%13)))O)))O[C@@H]3C=O)[C@H]6C=CC=O)OC5=O)))))))))))C)))))))C)))))))C |
| Heavy Atom Count | 46.0 |
| Classyfire Class | Prenol lipids |
| Scaffold Graph Node Level | OC1CC(C2C(O)C3OC34C3CC5OCC6CCCC(C3CCC24)C65)C(O)O1 |
| Classyfire Subclass | Triterpenoids |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1550.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 15.0 |
| Iupac Name | [(1R,2R,3S,4R,5S,6R,8S,10S,11S,12S,13S,16S,17R,19S,20R)-17-acetyloxy-6-(2,5-dioxofuran-3-yl)-3,4,12-trihydroxy-1,5,11,16-tetramethyl-7-oxo-9,14-dioxahexacyclo[11.6.1.02,11.05,10.08,10.016,20]icosan-19-yl] (E)-2-methylbut-2-enoate |
| Veber Rule | False |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 0.7 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C33H40O13 |
| Scaffold Graph Node Bond Level | O=C1C=C(C2C(=O)C3OC34C2CCC2C3CCCC5COC(CC24)C53)C(=O)O1 |
| Inchi Key | AXNCEELXJOSUOL-IETUTBKHSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 6.0 |
| Synonyms | limbocidin |
| Esol Class | Soluble |
| Functional Groups | C/C=C(C)C(=O)OC, CC(=O)OC, CC1=CC(=O)OC1=O, CO, COC, C[C@]12CCC(=O)[C@H]1O2 |
| Compound Name | [(1R,2R,3S,4R,5S,6R,8S,10S,11S,12S,13S,16S,17R,19S,20R)-17-acetyloxy-6-(2,5-dioxofuran-3-yl)-3,4,12-trihydroxy-1,5,11,16-tetramethyl-7-oxo-9,14-dioxahexacyclo[11.6.1.02,11.05,10.08,10.016,20]icosan-19-yl] (E)-2-methylbut-2-enoate |
| Exact Mass | 644.247 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 644.247 |
| Hydrogen Bond Acceptor Count | 13.0 |
| Molecular Weight | 644.7 |
| Gi Absorption | False |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 15.0 |
| Total Bond Stereocenter Count | 1.0 |
| Lipinski Rule Of 5 | False |
| Inchi | InChI=1S/C33H40O13/c1-8-12(2)27(40)44-16-10-15(43-13(3)34)29(4)11-42-21-23(29)30(16,5)22-20(37)24(38)31(6)18(14-9-17(35)45-28(14)41)19(36)26-33(31,46-26)32(22,7)25(21)39/h8-9,15-16,18,20-26,37-39H,10-11H2,1-7H3/b12-8+/t15-,16+,18-,20+,21+,22-,23+,24+,25-,26-,29+,30-,31+,32+,33-/m1/s1 |
| Smiles | C/C=C(\C)/C(=O)O[C@H]1C[C@H]([C@@]2(CO[C@H]3[C@@H]2[C@]1([C@H]4[C@@H]([C@@H]([C@@]5([C@@H](C(=O)[C@@H]6[C@@]5([C@@]4([C@@H]3O)C)O6)C7=CC(=O)OC7=O)C)O)O)C)C)OC(=O)C |
| Np Classifier Biosynthetic Pathway | Terpenoids |
| Defined Bond Stereocenter Count | 1.0 |
| Egan Rule | False |
| Np Classifier Superclass | Triterpenoids |
- 1. Outgoing r'ship
FOUND_INto/from Azadirachta Indica (Plant) Rel Props:Reference:ISBN:9788185042145