[(2S,3R,4S,5S,6R)-2-[[(1S,4aR,6S,7R,7aS)-6-hydroxy-7-methyl-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-1-yl]oxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl] (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate
PubChem CID: 100982915
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| Ghose Rule | False |
|---|---|
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 164.0 |
| Hydrogen Bond Donor Count | 5.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | CC(CCC1CCCCC1)CC1CCCCC1CC1CCCC2CCCC21 |
| Np Classifier Class | Iridoids monoterpenoids |
| Deep Smiles | OC[C@H]O[C@@H]O[C@@H]OC=C[C@@H][C@H]6[C@@H]C)[C@H]C5)O))))))))))[C@@H][C@H][C@@H]6O))O))OC=O)/C=C/cccccc6)OC)))O |
| Heavy Atom Count | 36.0 |
| Classyfire Class | Prenol lipids |
| Scaffold Graph Node Level | OC(CCC1CCCCC1)OC1CCCOC1OC1OCCC2CCCC21 |
| Classyfire Subclass | Terpene glycosides |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 803.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 10.0 |
| Iupac Name | [(2S,3R,4S,5S,6R)-2-[[(1S,4aR,6S,7R,7aS)-6-hydroxy-7-methyl-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-1-yl]oxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl] (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate |
| Veber Rule | False |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 1.3 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C25H32O11 |
| Scaffold Graph Node Bond Level | O=C(C=Cc1ccccc1)OC1CCCOC1OC1OC=CC2CCCC21 |
| Inchi Key | KWGAFQKENQSNHF-LFVRPZHJSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 8.0 |
| Synonyms | alboside |
| Esol Class | Soluble |
| Functional Groups | CO, CO[C@H](C)O[C@H]1CCC=CO1, c/C=C/C(=O)OC, cO, cOC |
| Compound Name | [(2S,3R,4S,5S,6R)-2-[[(1S,4aR,6S,7R,7aS)-6-hydroxy-7-methyl-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-1-yl]oxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl] (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate |
| Exact Mass | 508.194 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 508.194 |
| Hydrogen Bond Acceptor Count | 11.0 |
| Molecular Weight | 508.5 |
| Gi Absorption | False |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 10.0 |
| Total Bond Stereocenter Count | 1.0 |
| Lipinski Rule Of 5 | False |
| Inchi | InChI=1S/C25H32O11/c1-12-16(28)10-14-7-8-33-24(20(12)14)36-25-23(22(31)21(30)18(11-26)34-25)35-19(29)6-4-13-3-5-15(27)17(9-13)32-2/h3-9,12,14,16,18,20-28,30-31H,10-11H2,1-2H3/b6-4+/t12-,14-,16-,18+,20+,21+,22-,23+,24-,25-/m0/s1 |
| Smiles | C[C@H]1[C@H](C[C@H]2[C@@H]1[C@@H](OC=C2)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)OC(=O)/C=C/C4=CC(=C(C=C4)O)OC)O |
| Np Classifier Biosynthetic Pathway | Terpenoids |
| Defined Bond Stereocenter Count | 1.0 |
| Egan Rule | False |
| Np Classifier Superclass | Monoterpenoids |
- 1. Outgoing r'ship
FOUND_INto/from Salix Alba (Plant) Rel Props:Reference:https://doi.org/10.15482/usda.adc/1239279