Rhodionin
PubChem CID: 21626477
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| Compound Synonyms | Rhodionin, 85571-15-9, Herbacetin 7-o-alpha-L-rhamnopyranoside, Herbacetin 7-O-rhamnopyranoside, 889FQ29409, Herbacetin 7-rhamnoside, HERBACETIN 7-O-.ALPHA.-L-RHAMNOPYRANOSIDE, 4H-1-Benzopyran-4-one, 7-((6-deoxy-alpha-L-mannopyranosyl)oxy)-3,5,8-trihydroxy-2-(4-hydroxyphenyl)-, 3,5,8-Trihydroxy-2-(4-hydroxyphenyl)-7-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxychromen-4-one, 4H-1-BENZOPYRAN-4-ONE, 7-((6-DEOXY-.ALPHA.-L-MANNOPYRANOSYL)OXY)-3,5,8-TRIHYDROXY-2-(4-HYDROXYPHENYL)-, Herbacetin 7-O-a-rhamnopyranoside, UNII-889FQ29409, 3,5,8-trihydroxy-2-(4-hydroxyphenyl)-7-((2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl)oxychromen-4-one, 3,5,8-trihydroxy-2-(4-hydroxyphenyl)-7-((3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl)oxychromen-4-one, 3,5,8-trihydroxy-2-(4-hydroxyphenyl)-7-[(3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxychromen-4-one, CHEMBL4097344, HY-N0241, MFCD13195580, AKOS030530360, OR74552, AC-34095, DA-57429, MS-28116, CS-0008273, RhodioninHerbacetin 7-O-alpha-rhamnopyranoside |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 186.0 |
| Hydrogen Bond Donor Count | 7.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | CC1CC(C2CCCCC2)CC2CC(CC3CCCCC3)CCC12 |
| Np Classifier Class | Flavonols |
| Deep Smiles | O[C@H][C@@H]O[C@H][C@@H][C@H]6O))O))C)))OcccO)ccc6O))occc6=O))O))cccccc6))O |
| Heavy Atom Count | 32.0 |
| Classyfire Class | Flavonoids |
| Scaffold Graph Node Level | OC1CC(C2CCCCC2)OC2CC(OC3CCCCO3)CCC12 |
| Classyfire Subclass | Flavonoid glycosides |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 733.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | 3,5,8-trihydroxy-2-(4-hydroxyphenyl)-7-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxychromen-4-one |
| Veber Rule | False |
| Classyfire Superclass | Phenylpropanoids and polyketides |
| Xlogp | 0.9 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C21H20O11 |
| Scaffold Graph Node Bond Level | O=c1cc(-c2ccccc2)oc2cc(OC3CCCCO3)ccc12 |
| Inchi Key | CIAXXTSXVCLEJK-JOEVVYSCSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 3.0 |
| Synonyms | rhodionin |
| Esol Class | Soluble |
| Functional Groups | CO, c=O, cO, cO[C@@H](C)OC, coc |
| Compound Name | Rhodionin |
| Exact Mass | 448.101 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 448.101 |
| Hydrogen Bond Acceptor Count | 11.0 |
| Molecular Weight | 448.4 |
| Gi Absorption | False |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | False |
| Inchi | InChI=1S/C21H20O11/c1-7-13(24)16(27)18(29)21(30-7)31-11-6-10(23)12-15(26)17(28)19(32-20(12)14(11)25)8-2-4-9(22)5-3-8/h2-7,13,16,18,21-25,27-29H,1H3/t7-,13-,16+,18+,21-/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)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