E-6-O-p-methoxycinnamoyl scandoside methyl ester
PubChem CID: 44584782
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| Compound Synonyms | CHEMBL447012, E-6-O-p-methoxycinnamoyl scandoside methyl ester, BDBM50305815, PD185147, 6-O-E-p-methoxycinnamoyl scandoside methyl ester |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 191.0 |
| Hydrogen Bond Donor Count | 5.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | CC(CCC1CCCCC1)CC1CCC2C(CC3CCCCC3)CCCC12 |
| Np Classifier Class | Iridoids monoterpenoids |
| Deep Smiles | OC[C@H]O[C@@H]O[C@@H]OC=C[C@@H][C@H]6C=C[C@H]5OC=O)/C=C/cccccc6))OC))))))))))))CO)))))C=O)OC))))))))[C@@H][C@H][C@@H]6O))O))O |
| Heavy Atom Count | 40.0 |
| Classyfire Class | Prenol lipids |
| Scaffold Graph Node Level | OC(CCC1CCCCC1)OC1CCC2C(OC3CCCCO3)OCCC12 |
| Classyfire Subclass | Terpene glycosides |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 985.0 |
| Database Name | imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 9.0 |
| Uniprot Id | P08246 |
| Iupac Name | methyl (1S,4aS,5R,7aS)-7-(hydroxymethyl)-5-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]oxy-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-4-carboxylate |
| Veber Rule | False |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | -0.8 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C27H32O13 |
| Scaffold Graph Node Bond Level | O=C(C=Cc1ccccc1)OC1C=CC2C(OC3CCCCO3)OC=CC12 |
| Inchi Key | VBHBNHXZBKWQNO-BIIYMWGFSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 11.0 |
| Synonyms | 6-o-p-methoxy-cinnamoyl scandoside methyl ester |
| Esol Class | Soluble |
| Functional Groups | CC(C)=CC, CO, COC(=O)C1=CO[C@@H](O[C@@H](C)OC)CC1, c/C=C/C(=O)OC, cOC |
| Compound Name | E-6-O-p-methoxycinnamoyl scandoside methyl ester |
| Exact Mass | 564.184 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 564.184 |
| Hydrogen Bond Acceptor Count | 13.0 |
| Molecular Weight | 564.5 |
| Gi Absorption | False |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 9.0 |
| Total Bond Stereocenter Count | 1.0 |
| Lipinski Rule Of 5 | False |
| Inchi | InChI=1S/C27H32O13/c1-35-15-6-3-13(4-7-15)5-8-19(30)38-17-9-14(10-28)20-21(17)16(25(34)36-2)12-37-26(20)40-27-24(33)23(32)22(31)18(11-29)39-27/h3-9,12,17-18,20-24,26-29,31-33H,10-11H2,1-2H3/b8-5+/t17-,18-,20-,21+,22-,23+,24-,26+,27+/m1/s1 |
| Smiles | COC1=CC=C(C=C1)/C=C/C(=O)O[C@@H]2C=C([C@@H]3[C@H]2C(=CO[C@H]3O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)C(=O)OC)CO |
| Np Classifier Biosynthetic Pathway | Terpenoids |
| Defined Bond Stereocenter Count | 1.0 |
| Egan Rule | False |
| Np Classifier Superclass | Monoterpenoids |
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