(2S,3R,4R,5R,6S)-2-[[3,5-dihydroxy-2-(4-hydroxyphenyl)-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,4-dihydrochromen-7-yl]oxy]-6-methyloxane-3,4,5-triol
PubChem CID: 6451393
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| Compound Synonyms | Kaempferol-3-gluco-7-rhamnoside, (2S,3R,4R,5R,6S)-2-[[3,5-dihydroxy-2-(4-hydroxyphenyl)-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,4-dihydrochromen-7-yl]oxy]-6-methyloxane-3,4,5-triol, 4H-1-Benzopyran-3-one, 7-((6-deoxy-alpha-L-mannopyranosyl)oxy)-3-(beta-D-glucopyranosyloxy)-5-hydroxy-2-(4-hydroxyphenyl)-, 7-((6-Deoxy-alpha-L-mannopyranosyl)oxy)-3-(beta-D-glucopyranosyloxy)-5-hydroxy-2-(4-hydroxyphenyl)-4H-1-benzopyran-3-one, DTXSID901024339, 958794-54-2, I(2)-D-Glucopyranoside, 7-[(6-deoxy-I+/--L-mannopyranosyl)oxy]-3,4-dihydro-3,5-dihydroxy-2-(4-hydroxyphenyl)-2H-1-benzopyran-3-yl |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 248.0 |
| Hydrogen Bond Donor Count | 10.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | C1CCC(CC2CCC3CC(CC4CCCCC4)C(C4CCCCC4)CC3C2)CC1 |
| Np Classifier Class | Flavan-3-ols |
| Deep Smiles | OC[C@H]O[C@@H]OCO)CccO)cccc6OC%10cccccc6))O)))))))))O[C@@H]O[C@@H]C)[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 | C1CCC(C2OC3CC(OC4CCCCO4)CCC3CC2OC2CCCCO2)CC1 |
| Classyfire Subclass | Flavonoid glycosides |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 890.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 10.0 |
| Iupac Name | (2S,3R,4R,5R,6S)-2-[[3,5-dihydroxy-2-(4-hydroxyphenyl)-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,4-dihydrochromen-7-yl]oxy]-6-methyloxane-3,4,5-triol |
| Veber Rule | False |
| Classyfire Superclass | Phenylpropanoids and polyketides |
| Xlogp | -1.9 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C27H34O15 |
| Scaffold Graph Node Bond Level | c1ccc(C2Oc3cc(OC4CCCCO4)ccc3CC2OC2CCCCO2)cc1 |
| Inchi Key | JZMDHNZJOZUDLG-QVBRAHCHSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 6.0 |
| Synonyms | kaempferol-3-gluco-7-rhamnoside |
| Esol Class | Soluble |
| Functional Groups | CC(C)(O)O[C@@H](C)OC, CO, cO, cOC, cO[C@@H](C)OC |
| Compound Name | (2S,3R,4R,5R,6S)-2-[[3,5-dihydroxy-2-(4-hydroxyphenyl)-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,4-dihydrochromen-7-yl]oxy]-6-methyloxane-3,4,5-triol |
| Exact Mass | 598.19 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 598.19 |
| Hydrogen Bond Acceptor Count | 15.0 |
| Molecular Weight | 598.5 |
| Gi Absorption | False |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 12.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | False |
| Inchi | InChI=1S/C27H34O15/c1-10-18(31)20(33)22(35)25(38-10)39-13-6-15(30)14-8-27(37,42-26-23(36)21(34)19(32)17(9-28)41-26)24(40-16(14)7-13)11-2-4-12(29)5-3-11/h2-7,10,17-26,28-37H,8-9H2,1H3/t10-,17+,18-,19+,20+,21-,22+,23+,24?,25-,26-,27?/m0/s1 |
| Smiles | C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC2=CC(=C3CC(C(OC3=C2)C4=CC=C(C=C4)O)(O)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)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:ISBN:9788185042145 - 2. Outgoing r'ship
FOUND_INto/from Iberis Amara (Plant) Rel Props:Reference:ISBN:9788185042084 - 3. Outgoing r'ship
FOUND_INto/from Iberis Coronaria (Plant) Rel Props:Reference:ISBN:9788185042084