1-Cinnamoylmelianolone
PubChem CID: 13819214
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| Compound Synonyms | 1-cinnamoylmelianolone |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 165.0 |
| Hydrogen Bond Donor Count | 4.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | CC(CCC1CCCCC1)CC1CCC2CCC3CC(C45CC4C4CC5CC5CCCC54)CC1C23 |
| Np Classifier Class | Limonoids |
| Deep Smiles | OC[C@@][C@@H]OC=O)/C=C/cccccc6))))))))))C[C@H][C@@][C@@H]6[C@H]OC5))[C@H][C@][C@@H]%10C=O)C)))C)[C@]O[C@@]3C)[C@@H]C[C@@H]6O[C@@H][C@]6O)C=CO5)))))))))))))O))))C))O |
| Heavy Atom Count | 46.0 |
| Classyfire Class | Prenol lipids |
| Scaffold Graph Node Level | OC(CCC1CCCCC1)OC1CCC2COC3CC(C45OC4C4CC5OC5OCCC54)CC1C23 |
| Classyfire Subclass | Triterpenoids |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1380.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 15.0 |
| Iupac Name | [(1S,4R,5R,7S,8R,9R,10R,11S,12S)-9-acetyl-5,11-dihydroxy-8-(hydroxymethyl)-10-[(1R,2S,6R,8S,9R,11S)-2-hydroxy-11-methyl-5,7,10-trioxatetracyclo[6.3.1.02,6.09,11]dodec-3-en-9-yl]-4,10-dimethyl-2-oxatricyclo[6.3.1.04,12]dodecan-7-yl] (E)-3-phenylprop-2-enoate |
| Veber Rule | False |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 0.6 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C35H42O11 |
| Scaffold Graph Node Bond Level | O=C(C=Cc1ccccc1)OC1CCC2COC3CC(C45OC4C4CC5OC5OC=CC54)CC1C23 |
| Inchi Key | RCIYJWQVHDPQSQ-YVYVCLNRSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 7.0 |
| Synonyms | 1-cinnamoyl melianolone, 1-cinnamoylmelianolone |
| Esol Class | Soluble |
| Functional Groups | CC(C)=O, CO, COC, CO[C@@H]1CC=CO1, C[C@@]1(C)O[C@@]1(C)C, c/C=C/C(=O)OC |
| Compound Name | 1-Cinnamoylmelianolone |
| Exact Mass | 638.273 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 638.273 |
| Hydrogen Bond Acceptor Count | 11.0 |
| Molecular Weight | 638.7 |
| 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/C35H42O11/c1-18(37)26-31(3,35-23-14-20(32(35,4)46-35)34(41)12-13-42-29(34)45-23)28(40)25-27-30(2,17-43-25)21(38)15-22(33(26,27)16-36)44-24(39)11-10-19-8-6-5-7-9-19/h5-13,20-23,25-29,36,38,40-41H,14-17H2,1-4H3/b11-10+/t20-,21+,22-,23-,25-,26-,27-,28+,29+,30+,31+,32-,33-,34-,35-/m0/s1 |
| Smiles | CC(=O)[C@H]1[C@@]([C@@H]([C@@H]2[C@@H]3[C@]1([C@H](C[C@H]([C@]3(CO2)C)O)OC(=O)/C=C/C4=CC=CC=C4)CO)O)(C)[C@@]56[C@@H]7C[C@@H]([C@@]5(O6)C)[C@]8(C=CO[C@@H]8O7)O |
| 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 - 2. Outgoing r'ship
FOUND_INto/from Melia Azedarach (Plant) Rel Props:Reference:ISBN:9788172360818