Juspurpurin
PubChem CID: 11049720
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| Compound Synonyms | Juspurpurin, 4-[bis(1,3-benzodioxol-5-yl)methyl]-3-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-2H-furan-5-one, 4-(bis(1,3-benzodioxol-5-yl)methyl)-3-(((2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl)oxymethyl)-2H-furan-5-one, 602331-38-4 |
|---|---|
| Topological Polar Surface Area | 163.0 |
| Hydrogen Bond Donor Count | 4.0 |
| Heavy Atom Count | 38.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 863.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | 4-[bis(1,3-benzodioxol-5-yl)methyl]-3-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-2H-furan-5-one |
| Prediction Hob | 0.0 |
| Xlogp | 0.3 |
| Molecular Formula | C26H26O12 |
| Prediction Swissadme | 0.0 |
| Inchi Key | XPQQZWSBYLVWQT-BFEIJTHESA-N |
| Fcsp3 | 0.4230769230769231 |
| Logs | -3.333 |
| Rotatable Bond Count | 7.0 |
| Logd | 2.131 |
| Compound Name | Juspurpurin |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 530.142 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 530.142 |
| Hydrogen Bond Acceptor Count | 12.0 |
| Molecular Weight | 530.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.0896726105263164 |
| Inchi | InChI=1S/C26H26O12/c27-7-19-22(28)23(29)24(30)26(38-19)33-9-14-8-32-25(31)21(14)20(12-1-3-15-17(5-12)36-10-34-15)13-2-4-16-18(6-13)37-11-35-16/h1-6,19-20,22-24,26-30H,7-11H2/t19-,22-,23+,24-,26-/m1/s1 |
| Smiles | C1C(=C(C(=O)O1)C(C2=CC3=C(C=C2)OCO3)C4=CC5=C(C=C4)OCO5)CO[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O |
| Nring | 6.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Hypoestes Purpurea (Plant) Rel Props:Source_db:cmaup_ingredients