Rhodalidin
PubChem CID: 13577326
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| Compound Synonyms | Rhodalidin, UNII-B3O599Q1UA, B3O599Q1UA, 94696-37-4, 4H-1-Benzopyran-4-one, 3-(beta-D-glucopyranosyloxy)-5,7-dihydroxy-2-(4-hydroxyphenyl)-8-(beta-D-xylopyranosyloxy)-, 4H-1-BENZOPYRAN-4-ONE, 3-(.BETA.-D-GLUCOPYRANOSYLOXY)-5,7-DIHYDROXY-2-(4-HYDROXYPHENYL)-8-(.BETA.-D-XYLOPYRANOSYLOXY)-, 5,7-dihydroxy-2-(4-hydroxyphenyl)-3-((2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl)oxy-8-((2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl)oxychromen-4-one, 5,7-dihydroxy-2-(4-hydroxyphenyl)-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-8-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxychromen-4-one, DTXSID401346053, Q27274316 |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 266.0 |
| Hydrogen Bond Donor Count | 10.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | CC1C2CCCC(CC3CCCCC3)C2CC(C2CCCCC2)C1CC1CCCCC1 |
| Np Classifier Class | Flavonols |
| Deep Smiles | OC[C@H]O[C@@H]Occoccc6=O))cO)ccc6O[C@@H]OC[C@H][C@@H][C@H]6O))O))O)))))))O)))))))cccccc6))O))))))))[C@@H][C@H][C@@H]6O))O))O |
| Heavy Atom Count | 42.0 |
| Classyfire Class | Flavonoids |
| Scaffold Graph Node Level | OC1C2CCCC(OC3CCCCO3)C2OC(C2CCCCC2)C1OC1CCCCO1 |
| Classyfire Subclass | Flavonoid glycosides |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 985.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 9.0 |
| Iupac Name | 5,7-dihydroxy-2-(4-hydroxyphenyl)-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-8-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxychromen-4-one |
| Veber Rule | False |
| Classyfire Superclass | Phenylpropanoids and polyketides |
| Xlogp | -1.4 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C26H28O16 |
| Scaffold Graph Node Bond Level | O=c1c(OC2CCCCO2)c(-c2ccccc2)oc2c(OC3CCCCO3)cccc12 |
| Inchi Key | KAMNGBDKYCAJCF-BPCHNOSOSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 6.0 |
| Synonyms | rhodalidin |
| Esol Class | Soluble |
| Functional Groups | CO, c=O, cO, cO[C@@H](C)OC, coc |
| Compound Name | Rhodalidin |
| Exact Mass | 596.138 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 596.138 |
| Hydrogen Bond Acceptor Count | 16.0 |
| Molecular Weight | 596.5 |
| 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/C26H28O16/c27-6-13-16(33)18(35)20(37)26(39-13)42-24-17(34)14-10(29)5-11(30)22(41-25-19(36)15(32)12(31)7-38-25)23(14)40-21(24)8-1-3-9(28)4-2-8/h1-5,12-13,15-16,18-20,25-33,35-37H,6-7H2/t12-,13-,15+,16-,18+,19-,20-,25+,26+/m1/s1 |
| Smiles | C1[C@H]([C@@H]([C@H]([C@@H](O1)OC2=C(C=C(C3=C2OC(=C(C3=O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)C5=CC=C(C=C5)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 Sedum Integrifolium (Plant) Rel Props:Reference:ISBN:9788172363093