methyl (1S,4S,5R,6S,7S,8R,11R,12R,14S,15S)-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-12,14-bis[[(E)-3-phenylprop-2-enoyl]oxy]-3,9-dioxatetracyclo[6.6.1.01,5.011,15]pentadecane-4-carboxylate
PubChem CID: 10843097
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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 | False |
| Scaffold Graph Level | CC(CCC1CCCCC1)CC1CC(CC(C)CCC2CCCCC2)C23CCCC2C(C24CC2C2CC4CC4CCCC42)CC2CCC1C23 |
| Np Classifier Class | Limonoids |
| Deep Smiles | COC=O)[C@@]O)OC[C@@][C@@H]5[C@@]C)[C@@H][C@H][C@H]6[C@][C@@H]C[C@@H]%10OC=O)/C=C/cccccc6))))))))))))OC=O)/C=C/cccccc6)))))))))))C)CO5)))))O))[C@]O[C@@]3C)[C@H]C[C@@H]6O[C@H][C@]6O)C=CO5 |
| Heavy Atom Count | 59.0 |
| Classyfire Class | Prenol lipids |
| Scaffold Graph Node Level | OC(CCC1CCCCC1)OC1CC(OC(O)CCC2CCCCC2)C23COCC2C(C24OC2C2CC4OC4OCCC42)CC2OCC1C23 |
| Classyfire Subclass | Triterpenoids |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1840.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 16.0 |
| Iupac Name | methyl (1S,4S,5R,6S,7S,8R,11R,12R,14S,15S)-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-12,14-bis[[(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 | 3.3 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C45H48O14 |
| Scaffold Graph Node Bond Level | O=C(C=Cc1ccccc1)OC1CC(OC(=O)C=Cc2ccccc2)C23COCC2C(C24OC2C2CC4OC4OC=CC42)CC2OCC1C23 |
| Inchi Key | PNGKXFPGBYNSCI-REPYYYGJSA-N |
| Silicos It Class | Moderately soluble |
| Rotatable Bond Count | 11.0 |
| Synonyms | 1,3-dicinnamoyl-11-hydroxymeliacarpin |
| Esol Class | Poorly soluble |
| Functional Groups | 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)-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-12,14-bis[[(E)-3-phenylprop-2-enoyl]oxy]-3,9-dioxatetracyclo[6.6.1.01,5.011,15]pentadecane-4-carboxylate |
| Exact Mass | 812.304 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 812.304 |
| Hydrogen Bond Acceptor Count | 14.0 |
| Molecular Weight | 812.9 |
| Gi Absorption | False |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 16.0 |
| Total Bond Stereocenter Count | 2.0 |
| Lipinski Rule Of 5 | False |
| Inchi | InChI=1S/C45H48O14/c1-39-23-54-33-34(39)42(29(57-32(47)18-16-26-13-9-6-10-14-26)22-28(39)56-31(46)17-15-25-11-7-5-8-12-25)24-55-44(51,37(49)52-4)36(42)40(2,35(33)48)45-30-21-27(41(45,3)59-45)43(50)19-20-53-38(43)58-30/h5-20,27-30,33-36,38,48,50-51H,21-24H2,1-4H3/b17-15+,18-16+/t27-,28-,29+,30+,33-,34+,35-,36+,38+,39-,40-,41+,42+,43+,44+,45+/m1/s1 |
| Smiles | C[C@]12CO[C@@H]3[C@@H]1[C@]4(CO[C@@]([C@H]4[C@]([C@@H]3O)(C)[C@@]56[C@@H]7C[C@H]([C@@]5(O6)C)[C@]8(C=CO[C@H]8O7)O)(C(=O)OC)O)[C@H](C[C@H]2OC(=O)/C=C/C9=CC=CC=C9)OC(=O)/C=C/C1=CC=CC=C1 |
| 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 Melia Azedarach (Plant) Rel Props:Reference:ISBN:9770972795006