Swertipunicoside
PubChem CID: 5321573
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| Compound Synonyms | Swertipunicoside, 137570-21-9, CHEBI:66538, 1,3,6,7-tetrahydroxy-2-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-4-(1,4,8-trihydroxy-6-methoxy-9-oxoxanthen-2-yl)xanthen-9-one, DTXSID00160239, (2,4'-Bi-9H-xanthene)-9,9'-dione, 2'-beta-D-glucopyranosyl-1,1',3',4,6',7',8-heptahydroxy-6-methoxy-, (1S)-1,5-anhydro-1-(1,1',3',4,6',7',8-heptahydroxy-6-methoxy-9,9'-dioxo-9H,9'H-2,4'-bixanthen-2'-yl)-D-glucitol, 1,5,8-Trihydroxy-3-methoxy-7-(1',3',6',7'-tetrahydroxy-9'-oxo-4'-xanthyl)xanthone-2'-C-beta-D-glucopyranoside, 1,3,6,7-tetrahydroxy-2-((2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl)-4-(1,4,8-trihydroxy-6-methoxy-9-oxoxanthen-2-yl)xanthen-9-one, CHEMBL502311, DTXCID5082730, Q27135146, [2,4'-Bi-9H-xanthene]-9,9'-dione, 2'-.beta.-D-glucopyranosyl-1,1',3',4,6',7',8-heptahydroxy-6-methoxy-, 1,3,6,7-tetrahydroxy-2-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]-4-(1,4,8-trihydroxy-6-methoxy-9-oxo-xanthen-2-yl)xanthen-9-one, 1,5,8-Trihydroxy-3-methoxy-7-(1',3',6',7'-tetrahydroxy-9'-oxo-4'-xanthyl)xanthone-2'-C-b-D-glucopyranoside, 1,5,8-Trihydroxy-3-methoxy-7-(1',3',6',7'-tetrahydroxy-9'-oxo-4'-xanthyl)xanthone-2'-C-I2-D-glucopyranoside |
|---|---|
| Topological Polar Surface Area | 294.0 |
| Hydrogen Bond Donor Count | 11.0 |
| Heavy Atom Count | 50.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1270.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Uniprot Id | Q72547 |
| Iupac Name | 1,3,6,7-tetrahydroxy-2-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-4-(1,4,8-trihydroxy-6-methoxy-9-oxoxanthen-2-yl)xanthen-9-one |
| Prediction Hob | 0.0 |
| Xlogp | 1.8 |
| Molecular Formula | C33H26O17 |
| Prediction Swissadme | 0.0 |
| Inchi Key | GNMLPEJAIRBAAO-FLJAPRSHSA-N |
| Fcsp3 | 0.2121212121212121 |
| Logs | -5.034 |
| Rotatable Bond Count | 4.0 |
| Logd | 1.185 |
| Compound Name | Swertipunicoside |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 694.117 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 694.117 |
| Hydrogen Bond Acceptor Count | 17.0 |
| Molecular Weight | 694.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -6.092134800000002 |
| Inchi | InChI=1S/C33H26O17/c1-47-8-2-13(37)19-16(3-8)49-31-14(38)5-10(24(40)20(31)27(19)43)18-26(42)22(33-30(46)29(45)25(41)17(7-34)50-33)28(44)21-23(39)9-4-11(35)12(36)6-15(9)48-32(18)21/h2-6,17,25,29-30,33-38,40-42,44-46H,7H2,1H3/t17-,25-,29+,30-,33+/m1/s1 |
| Smiles | COC1=CC(=C2C(=C1)OC3=C(C=C(C(=C3C2=O)O)C4=C5C(=C(C(=C4O)[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)O)C(=O)C7=CC(=C(C=C7O5)O)O)O)O |
| Nring | 7.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Swertia Punicea (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all