[(1R,2R,5S,6R,10R,11S,12R,15R,16R,18S,19R)-6-(furan-3-yl)-16-hydroxy-1,5,10,15-tetramethyl-11-[(E)-2-methylbut-2-enoyl]oxy-13-oxapentacyclo[10.6.1.02,10.05,9.015,19]nonadec-8-en-18-yl] (E)-2-methylbut-2-enoate
PubChem CID: 102060446
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| Ghose Rule | False |
|---|---|
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 95.2 |
| Hydrogen Bond Donor Count | 1.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | C1CCC(C2CCC3C2CCC2C3CC3CCC4CCCC2C43)C1 |
| Np Classifier Class | Limonoids |
| Deep Smiles | C/C=C/C=O)O[C@H]C[C@@H]O)[C@@][C@H][C@@]6C)[C@H]CC[C@@]C=CC[C@H]5cccoc5))))))))[C@@]6[C@@H][C@@H]%10OC%13)))OC=O)/C=C/C))/C)))))C)))C)))))))C)))))))C |
| Heavy Atom Count | 43.0 |
| Classyfire Class | Prenol lipids |
| Scaffold Graph Node Level | C1CC2COC3CC4C5CCC(C6CCOC6)C5CCC4C(C1)C23 |
| Classyfire Subclass | Triterpenoids |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1270.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 11.0 |
| Iupac Name | [(1R,2R,5S,6R,10R,11S,12R,15R,16R,18S,19R)-6-(furan-3-yl)-16-hydroxy-1,5,10,15-tetramethyl-11-[(E)-2-methylbut-2-enoyl]oxy-13-oxapentacyclo[10.6.1.02,10.05,9.015,19]nonadec-8-en-18-yl] (E)-2-methylbut-2-enoate |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 6.6 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C36H48O7 |
| Scaffold Graph Node Bond Level | C1=C2C(CCC3C2CC2OCC4CCCC3C42)C(c2ccoc2)C1 |
| Inchi Key | WEMFUFMJQFVTSW-PYICGYOTSA-N |
| Silicos It Class | Poorly soluble |
| Rotatable Bond Count | 7.0 |
| Synonyms | compositin |
| Esol Class | Poorly soluble |
| Functional Groups | C/C=C(C)C(=O)OC, CC=C(C)C, CO, COC, coc |
| Compound Name | [(1R,2R,5S,6R,10R,11S,12R,15R,16R,18S,19R)-6-(furan-3-yl)-16-hydroxy-1,5,10,15-tetramethyl-11-[(E)-2-methylbut-2-enoyl]oxy-13-oxapentacyclo[10.6.1.02,10.05,9.015,19]nonadec-8-en-18-yl] (E)-2-methylbut-2-enoate |
| Exact Mass | 592.34 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 592.34 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 592.8 |
| Gi Absorption | False |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 11.0 |
| Total Bond Stereocenter Count | 2.0 |
| Lipinski Rule Of 5 | False |
| Inchi | InChI=1S/C36H48O7/c1-9-20(3)31(38)42-27-17-26(37)34(6)19-41-28-29(34)36(27,8)25-13-15-33(5)23(22-14-16-40-18-22)11-12-24(33)35(25,7)30(28)43-32(39)21(4)10-2/h9-10,12,14,16,18,23,25-30,37H,11,13,15,17,19H2,1-8H3/b20-9+,21-10+/t23-,25-,26+,27-,28+,29-,30+,33-,34+,35-,36-/m0/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]4CC[C@]5([C@@H](CC=C5[C@@]4([C@@H]3OC(=O)/C(=C/C)/C)C)C6=COC=C6)C)C)C)O |
| Np Classifier Biosynthetic Pathway | Terpenoids |
| Defined Bond Stereocenter Count | 2.0 |
| Egan Rule | False |
| Np Classifier Superclass | Triterpenoids |
- 1. Outgoing r'ship
FOUND_INto/from Khaya Senegalensis (Plant) Rel Props:Reference:ISBN:9770972795006 - 2. Outgoing r'ship
FOUND_INto/from Melia Azedarach (Plant) Rel Props:Reference:ISBN:9780387706375