Palustroside
PubChem CID: 5481245
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| Compound Synonyms | Palustroside, 26931-72-6, DTXSID10949714, 4H-1-Benzopyran-4-one, 7-((6-O-alpha-L-arabinopyranosyl-beta-D glucopyranosyl)oxy)-5-hydroxy-2-(3-hydroxy-4-methoxyphenyl)-, 4H-1-Benzopyran-4-one, 7-[(6-O-.alpha.-L-arabinopyranosyl-.beta.-D glucopyranosyl)oxy]-5-hydroxy-2-(3-hydroxy-4-methoxyphenyl)-, 5-hydroxy-2-(3-hydroxy-4-methoxy-phenyl)-7-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(3R,4S,5S)-3,4,5-trihydroxytetrahydropyran-2-yl]oxymethyl]tetrahydropyran-2-yl]oxy-chromen-4-one, 5-Hydroxy-2-(3-hydroxy-4-methoxyphenyl)-4-oxo-4H-1-benzopyran-7-yl 6-O-pentopyranosylhexopyranoside |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 234.0 |
| Hydrogen Bond Donor Count | 8.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | CC1CC(C2CCCCC2)CC2CC(CC3CCCC(CCC4CCCCC4)C3)CCC12 |
| Np Classifier Class | Flavones |
| Deep Smiles | COcccccc6O)))ccc=O)cco6)cccc6O)))OCO[C@H]COCOC[C@@H][C@@H][C@H]6O))O))O)))))))[C@H][C@@H][C@H]6O))O))O |
| Heavy Atom Count | 42.0 |
| Classyfire Class | Flavonoids |
| Scaffold Graph Node Level | OC1CC(C2CCCCC2)OC2CC(OC3CCCC(COC4CCCCO4)O3)CCC12 |
| Classyfire Subclass | Flavonoid glycosides |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 964.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 7.0 |
| Iupac Name | 5-hydroxy-2-(3-hydroxy-4-methoxyphenyl)-7-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxymethyl]oxan-2-yl]oxychromen-4-one |
| Veber Rule | False |
| Classyfire Superclass | Phenylpropanoids and polyketides |
| Xlogp | -1.2 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C27H30O15 |
| Scaffold Graph Node Bond Level | O=c1cc(-c2ccccc2)oc2cc(OC3CCCC(COC4CCCCO4)O3)ccc12 |
| Inchi Key | IXWDYBPIGZKUPJ-QVPFJZSDSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 7.0 |
| Synonyms | palustrolide, palustroside |
| Esol Class | Soluble |
| Functional Groups | CO, COC(C)OC, c=O, cO, cOC, cOC(C)OC, coc |
| Compound Name | Palustroside |
| Exact Mass | 594.158 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 594.158 |
| Hydrogen Bond Acceptor Count | 15.0 |
| Molecular Weight | 594.5 |
| Gi Absorption | False |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 9.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | False |
| Inchi | InChI=1S/C27H30O15/c1-37-16-3-2-10(4-12(16)28)17-7-14(30)20-13(29)5-11(6-18(20)41-17)40-27-25(36)23(34)22(33)19(42-27)9-39-26-24(35)21(32)15(31)8-38-26/h2-7,15,19,21-29,31-36H,8-9H2,1H3/t15-,19+,21-,22+,23-,24+,25+,26?,27?/m0/s1 |
| Smiles | COC1=C(C=C(C=C1)C2=CC(=O)C3=C(C=C(C=C3O2)OC4[C@@H]([C@H]([C@@H]([C@H](O4)COC5[C@@H]([C@H]([C@H](CO5)O)O)O)O)O)O)O)O |
| Np Classifier Biosynthetic Pathway | Shikimates and Phenylpropanoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | False |
| Np Classifier Superclass | Flavonoids |
- 1. Outgoing r'ship
FOUND_INto/from Caltha Palustris (Plant) Rel Props:Reference:https://doi.org/10.2174/0929867033456729 - 2. Outgoing r'ship
FOUND_INto/from Galium Verum (Plant) Rel Props:Reference:ISBN:9788185042084