methyl (1S,4S,5R,6S,7S,8R,11R,12R,14S,15S)-12-acetyloxy-4,7-dihydroxy-6-[(1S,2S,6S,8S,9R,11S)-2-hydroxy-11-methyl-5,7,10-trioxatetracyclo[6.3.1.02,6.09,11]dodec-3-en-9-yl]-6,11-dimethyl-14-[(E)-3-phenylprop-2-enoyl]oxy-3,9-dioxatetracyclo[6.6.1.01,5.011,15]pentadecane-4-carboxylate
PubChem CID: 10818659
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| Ghose Rule | False |
|---|---|
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 189.0 |
| Hydrogen Bond Donor Count | 3.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | CC(CCC1CCCCC1)CC1CCC2CCC3CC(C45CC4C4CC5CC5CCCC54)C4CCCC14C23 |
| Np Classifier Class | Limonoids |
| Deep Smiles | COC=O)[C@@]O)OC[C@@][C@@H]5[C@@]C)[C@H]O)[C@H][C@H]6[C@][C@@H]C[C@@H]%10OC=O)/C=C/cccccc6))))))))))))OC=O)C))))C)CO5))))))[C@]O[C@@]3C)[C@H]C[C@@H]6O[C@H][C@]6O)C=CO5 |
| Heavy Atom Count | 52.0 |
| Classyfire Class | Prenol lipids |
| Scaffold Graph Node Level | OC(CCC1CCCCC1)OC1CCC2COC3CC(C45OC4C4CC5OC5OCCC54)C4COCC14C23 |
| Classyfire Subclass | Triterpenoids |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1630.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 16.0 |
| Iupac Name | methyl (1S,4S,5R,6S,7S,8R,11R,12R,14S,15S)-12-acetyloxy-4,7-dihydroxy-6-[(1S,2S,6S,8S,9R,11S)-2-hydroxy-11-methyl-5,7,10-trioxatetracyclo[6.3.1.02,6.09,11]dodec-3-en-9-yl]-6,11-dimethyl-14-[(E)-3-phenylprop-2-enoyl]oxy-3,9-dioxatetracyclo[6.6.1.01,5.011,15]pentadecane-4-carboxylate |
| Veber Rule | False |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 1.2 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C38H44O14 |
| Scaffold Graph Node Bond Level | O=C(C=Cc1ccccc1)OC1CCC2COC3CC(C45OC4C4CC5OC5OC=CC54)C4COCC14C23 |
| Inchi Key | KNVLLSFFGRMTCL-WBTUQHCOSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 9.0 |
| Synonyms | 1-cinnamoyl-3-acetyl-11-hydroxymeliacarpin |
| Esol Class | Moderately soluble |
| Functional Groups | CC(=O)OC, CO, COC, COC(=O)[C@@](C)(O)OC, CO[C@H]1CC=CO1, C[C@@]1(C)O[C@]1(C)C, c/C=C/C(=O)OC |
| Compound Name | methyl (1S,4S,5R,6S,7S,8R,11R,12R,14S,15S)-12-acetyloxy-4,7-dihydroxy-6-[(1S,2S,6S,8S,9R,11S)-2-hydroxy-11-methyl-5,7,10-trioxatetracyclo[6.3.1.02,6.09,11]dodec-3-en-9-yl]-6,11-dimethyl-14-[(E)-3-phenylprop-2-enoyl]oxy-3,9-dioxatetracyclo[6.6.1.01,5.011,15]pentadecane-4-carboxylate |
| Exact Mass | 724.273 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 724.273 |
| Hydrogen Bond Acceptor Count | 14.0 |
| Molecular Weight | 724.7 |
| Gi Absorption | False |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 16.0 |
| Total Bond Stereocenter Count | 1.0 |
| Lipinski Rule Of 5 | False |
| Inchi | InChI=1S/C38H44O14/c1-19(39)49-22-16-23(50-25(40)12-11-20-9-7-6-8-10-20)35-18-48-37(44,30(42)45-5)29(35)33(3,28(41)26-27(35)32(22,2)17-47-26)38-24-15-21(34(38,4)52-38)36(43)13-14-46-31(36)51-24/h6-14,21-24,26-29,31,41,43-44H,15-18H2,1-5H3/b12-11+/t21-,22-,23+,24+,26-,27+,28-,29+,31+,32-,33-,34+,35+,36+,37+,38+/m1/s1 |
| Smiles | CC(=O)O[C@@H]1C[C@@H]([C@]23CO[C@@]([C@H]2[C@]([C@@H]([C@H]4[C@H]3[C@@]1(CO4)C)O)(C)[C@@]56[C@@H]7C[C@H]([C@@]5(O6)C)[C@]8(C=CO[C@H]8O7)O)(C(=O)OC)O)OC(=O)/C=C/C9=CC=CC=C9 |
| 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 Melia Azedarach (Plant) Rel Props:Reference:ISBN:9770972795006