Rhodiosin
PubChem CID: 76959646
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| Compound Synonyms | Rhodiosin, 86831-54-1, UNII-BFG0D2RH6Z, BFG0D2RH6Z, Rhodiosin, Herbacetin-7-O-glucorhamnoside, 7-[(2S,3R,4R,5S,6S)-3,5-dihydroxy-6-methyl-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3,5,8-trihydroxy-2-(4-hydroxyphenyl)chromen-4-one, 4H-1-Benzopyran-4-one, 7-((6-deoxy-3-o-beta-D-glucopyranosyl-alpha-L-mannopyranosyl)oxy)-3,5,8-trihydroxy-2-(4-hydroxyphenyl)-, 4H-1-BENZOPYRAN-4-ONE, 7-((6-DEOXY-3-O-.BETA.-D-GLUCOPYRANOSYL-.ALPHA.-L-MANNOPYRANOSYL)OXY)-3,5,8-TRIHYDROXY-2-(4-HYDROXYPHENYL)-, 7-((2S,3R,4R,5S,6S)-3,5-dihydroxy-6-methyl-4-((2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl)oxyoxan-2-yl)oxy-3,5,8-trihydroxy-2-(4-hydroxyphenyl)chromen-4-one, 7-[(6-Deoxy-3-O-?-D-glucopyranosyl-?-L-mannopyranosyl)oxy]-3,5,8-trihydroxy-2-(4-hydroxyphenyl)-4H-1-benzopyran-4-one, Herbacetin-7-O-(3''-O-?-D-glucopyranoside)-?-L-rhamnopyranoside, Herbacetin-7-O-?-D-glucopyranosyl(1?3)-?-L-rhamnopyranoside, MFCD00238673, Rhodiosin (Standard), Herbacetin-7-O-Glucorhamnoside, HY-N2425R, DTXSID801318608, HY-N2425, AKOS040756489, FR65344, AC-34297, DA-57430, MS-30699, CS-0022638, Q27274642 |
|---|---|
| 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 | CC1CC(C2CCCCC2)CC2CC(CC3CCCC(CC4CCCCC4)C3)CCC12 |
| Np Classifier Class | Flavonols |
| Deep Smiles | OC[C@H]O[C@@H]O[C@H][C@@H]O)[C@@H]O[C@H][C@@H]6O))C)))OcccO)ccc6O))occc6=O))O))cccccc6))O)))))))))))))))))[C@@H][C@H][C@@H]6O))O))O |
| Heavy Atom Count | 43.0 |
| Classyfire Class | Flavonoids |
| Scaffold Graph Node Level | OC1CC(C2CCCCC2)OC2CC(OC3CC(OC4CCCCO4)CCO3)CCC12 |
| Classyfire Subclass | Flavonoid glycosides |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1020.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 10.0 |
| Iupac Name | 7-[(2S,3R,4R,5S,6S)-3,5-dihydroxy-6-methyl-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3,5,8-trihydroxy-2-(4-hydroxyphenyl)chromen-4-one |
| Veber Rule | False |
| Classyfire Superclass | Phenylpropanoids and polyketides |
| Xlogp | -0.7 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C27H30O16 |
| Scaffold Graph Node Bond Level | O=c1cc(-c2ccccc2)oc2cc(OC3CC(OC4CCCCO4)CCO3)ccc12 |
| Inchi Key | WXBBQBYCUTXTJQ-ULMXTSOFSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 6.0 |
| Synonyms | rhodiosin |
| Esol Class | Soluble |
| Functional Groups | CO, CO[C@@H](C)OC, c=O, cO, cO[C@@H](C)OC, coc |
| Compound Name | Rhodiosin |
| Exact Mass | 610.153 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 610.153 |
| Hydrogen Bond Acceptor Count | 16.0 |
| Molecular Weight | 610.5 |
| Gi Absorption | False |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 10.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | False |
| Inchi | InChI=1S/C27H30O16/c1-8-15(31)25(43-26-21(37)19(35)16(32)13(7-28)41-26)22(38)27(39-8)40-12-6-11(30)14-18(34)20(36)23(42-24(14)17(12)33)9-2-4-10(29)5-3-9/h2-6,8,13,15-16,19,21-22,25-33,35-38H,7H2,1H3/t8-,13+,15-,16+,19-,21+,22+,25+,26-,27-/m0/s1 |
| Smiles | C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC2=C(C3=C(C(=C2)O)C(=O)C(=C(O3)C4=CC=C(C=C4)O)O)O)O)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)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 Rhodiola Crenulata (Plant) Rel Props:Reference:ISBN:9788185042145 - 2. Outgoing r'ship
FOUND_INto/from Sedum Integrifolium (Plant) Rel Props:Reference:ISBN:9788172363093