3-O-Demethylswertipunicoside
PubChem CID: 10372399
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| Compound Synonyms | 3-O-Demethylswertipunicoside, 1,3,6,7-tetrahydroxy-4-(1,4,6,8-tetrahydroxy-9-oxoxanthen-2-yl)-2-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]xanthen-9-one, 1,3,6,7-tetrahydroxy-4-(1,4,6,8-tetrahydroxy-9-oxoxanthen-2-yl)-2-((2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl)xanthen-9-one, CHEMBL1214707 |
|---|---|
| Topological Polar Surface Area | 305.0 |
| Hydrogen Bond Donor Count | 12.0 |
| Heavy Atom Count | 49.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1250.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | 1,3,6,7-tetrahydroxy-4-(1,4,6,8-tetrahydroxy-9-oxoxanthen-2-yl)-2-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]xanthen-9-one |
| Prediction Hob | 0.0 |
| Xlogp | 1.4 |
| Molecular Formula | C32H24O17 |
| Prediction Swissadme | 0.0 |
| Inchi Key | SSBJLFDANWAXNG-KPTZWRFBSA-N |
| Fcsp3 | 0.1875 |
| Logs | -5.254 |
| Rotatable Bond Count | 3.0 |
| Logd | 0.987 |
| Compound Name | 3-O-Demethylswertipunicoside |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 680.101 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 680.101 |
| Hydrogen Bond Acceptor Count | 17.0 |
| Molecular Weight | 680.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -5.8717245428571445 |
| Inchi | InChI=1S/C32H24O17/c33-6-16-24(41)28(45)29(46)32(49-16)21-25(42)17(31-20(27(21)44)22(39)8-3-10(35)11(36)5-14(8)47-31)9-4-13(38)30-19(23(9)40)26(43)18-12(37)1-7(34)2-15(18)48-30/h1-5,16,24,28-29,32-38,40-42,44-46H,6H2/t16-,24-,28+,29-,32+/m1/s1 |
| Smiles | C1=C(C=C2C(=C1O)C(=O)C3=C(C(=CC(=C3O2)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