Saponarin
PubChem CID: 441381
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| Compound Synonyms | Saponarin, 20310-89-8, Isovitexin-7-O-glucoside, Saponaretin-7-O-glucoside, Petrocomoside, isovitexin 7-O-glucoside, Isovitexin-7-O-beta-D-glucopyranoside, UNII-3081Z76OX9, SAPONARIN [MI], Apigenin 6-C-glucosyl-7-O-glucoside, 3081Z76OX9, 7-O-GLUCOSYLISOVITEXIN, ISOVITEXIN 7-GLUCOSIDE, CHEBI:75439, 7-O-(beta-D-glucosyl)isovitexin, DTXSID10174201, 4H-1-Benzopyran-4-one, 6-.beta.-D-glucopyranosyl-7-(.beta.-D-glucopyranosyloxy)-5-hydroxy-2-(4-hydroxyphenyl)-, 5-hydroxy-2-(4-hydroxyphenyl)-6-((2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2-yl)-7-(((2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2-yl)oxy)-4H-chromen-4-one, ISOVITEXIN 7-.BETA.-D-GLUCOSIDE, 6-C-GLUCOSYL-7-O-GLUCOSYLAPIGENIN, ISOVITEXIN 7-.BETA.-D-GLUCOPYRANOSIDE, 5-hydroxy-2-(4-hydroxyphenyl)-6-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-7-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one, (1S)-1,5-anhydro-1-[7-(beta-D-glucopyranosyloxy)-5-hydroxy-2-(4-hydroxyphenyl)-4-oxo-4H-chromen-6-yl]-D-glucitol, 4H-1-Benzopyran-4-one, 3-((6-O-(6-deoxy-beta-L-mannofuranosyl)-beta-O-galactofuranosyl)oxy)-7-((6-deoxy-beta-L-mannopyranosyl)oxy)-5-hydroxy-2-(4-hydroxyphenyl)-, 5-hydroxy-2-(4-hydroxyphenyl)-6-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]-7-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-chromen-4-one, 6-.BETA.-D-GLUCOPYRANOSYL-7-(.BETA.-D-GLUCOPYRANOSYLOXY)-5-HYDROXY-2-(4-HYDROXYPHENYL)-4H-1-BENZOPYRAN-4-ONE, AC1L9B2G, (1S)-1,5-anhydro-1-(7-(beta-D-glucopyranosyloxy)-5-hydroxy-2-(4-hydroxyphenyl)-4-oxo-4H-chromen-6-yl)-D-glucitol, 5-hydroxy-2-(4-hydroxyphenyl)-6-((2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl)-7-((2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl)oxy-chromen-4-one, MFCD00238679, Saponarin (Standard), 7-O-(b-D-Glucosyl)isovitexin, SCHEMBL2489122, CHEMBL4640510, DTXCID5096692, HY-N5083R, HY-N5083, Isovitexin-7-O-b-D-glucopyranoside, MSK158904, ISOVITEXIN 7-BETA-D-GLUCOSIDE, Isovitexin-7-O-I2-D-glucopyranoside, AKOS037514829, CCG-208416, 6-beta-D-Glucopyranosyl-7-(beta-D-glucopyranosyloxy)-5-hydroxy-2-(4-hydroxyphenyl)-4H-1-benzopyran-4-one, DA-77678, MS-30560, ISOVITEXIN 7-BETA-D-GLUCOPYRANOSIDE, CS-0032401, C08064, SR-05000002259, SR-05000002259-2, Q63408652, SaponarinSaponaretin-7-O-glucoside, Petrocomoside, Isovitexin-7-O-beta-D-glucopyranoside, 4H-1-BENZOPYRAN-4-ONE, 6-BETA-D-GLUCOPYRANOSYL-7-(BETA-D-GLUCOPYRANOSYLOXY)-5-HYDROXY-2-(4-HYDROXYPHENYL)-, 5-hydroxy-2-(4-hydroxyphenyl)-6-((2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2-yl)-7-((2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2-yloxy)-4H-chromen-4-one |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 256.0 |
| Hydrogen Bond Donor Count | 10.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | CC1CC(C2CCCCC2)CC2CC(CC3CCCCC3)C(C3CCCCC3)CC12 |
| Np Classifier Class | Flavones |
| Deep Smiles | OC[C@H]O[C@@H]Occcoccc=O)c6cc%10[C@@H]O[C@H]CO))[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 | OC1CC(C2CCCCC2)OC2CC(OC3CCCCO3)C(C3CCCCO3)CC12 |
| Classyfire Subclass | Flavonoid glycosides |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 971.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 10.0 |
| Uniprot Id | O75762 |
| Iupac Name | 5-hydroxy-2-(4-hydroxyphenyl)-6-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-7-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one |
| Prediction Hob | 0.0 |
| Veber Rule | False |
| Classyfire Superclass | Phenylpropanoids and polyketides |
| Xlogp | -1.6 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C27H30O15 |
| Scaffold Graph Node Bond Level | O=c1cc(-c2ccccc2)oc2cc(OC3CCCCO3)c(C3CCCCO3)cc12 |
| Prediction Swissadme | 0.0 |
| Inchi Key | HGUVPEBGCAVWID-KETMJRJWSA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 0.4444444444444444 |
| Logs | -2.718 |
| Rotatable Bond Count | 6.0 |
| Logd | -0.431 |
| Synonyms | isovitexin-7-o-glucoside, saponarin, saponarin (7-o-beta-d-glucopyranosyl-6-c-beta-d-glucopyranosyl apigenin) |
| Esol Class | Soluble |
| Functional Groups | CO, COC, c=O, cO, cO[C@@H](C)OC, coc |
| Compound Name | Saponarin |
| Prediction Hob Swissadme | 0.0 |
| 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 | 10.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | False |
| Esol | -1.9062411619047643 |
| Inchi | InChI=1S/C27H30O15/c28-7-15-19(32)22(35)24(37)26(40-15)18-14(41-27-25(38)23(36)20(33)16(8-29)42-27)6-13-17(21(18)34)11(31)5-12(39-13)9-1-3-10(30)4-2-9/h1-6,15-16,19-20,22-30,32-38H,7-8H2/t15-,16-,19-,20-,22+,23+,24-,25-,26+,27-/m1/s1 |
| Smiles | C1=CC(=CC=C1C2=CC(=O)C3=C(C(=C(C=C3O2)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)O)O |
| Nring | 5.0 |
| Np Classifier Biosynthetic Pathway | Shikimates and Phenylpropanoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | False |
| Np Classifier Superclass | Flavonoids |
- 1. Outgoing r'ship
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FOUND_INto/from Hordeum Vulgare (Plant) Rel Props:Reference:https://www.ncbi.nlm.nih.gov/pubmed/13459424 - 9. Outgoing r'ship
FOUND_INto/from Isatis Tinctoria (Plant) Rel Props:Source_db:cmaup_ingredients - 10. Outgoing r'ship
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FOUND_INto/from Saponaria Officinalis (Plant) Rel Props:Reference:ISBN:9780387706375 - 15. Outgoing r'ship
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