Swertiabisxanthone I
PubChem CID: 24878847
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| Compound Synonyms | swertiabisxanthone I, 1,3,5-trihydroxy-2-(1,4,6,8-tetrahydroxy-9-oxoxanthen-2-yl)-8-((2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl)oxyxanthen-9-one, 1,3,5-trihydroxy-2-(1,4,6,8-tetrahydroxy-9-oxoxanthen-2-yl)-8-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyxanthen-9-one, CHEMBL1214706 |
|---|---|
| Topological Polar Surface Area | 294.0 |
| Hydrogen Bond Donor Count | 11.0 |
| Heavy Atom Count | 49.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1240.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | 1,3,5-trihydroxy-2-(1,4,6,8-tetrahydroxy-9-oxoxanthen-2-yl)-8-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyxanthen-9-one |
| Prediction Hob | 0.0 |
| Xlogp | 2.1 |
| Molecular Formula | C32H24O17 |
| Prediction Swissadme | 0.0 |
| Inchi Key | ABLXWIMCGCHYDR-URIXXQQVSA-N |
| Fcsp3 | 0.1875 |
| Logs | -5.362 |
| Rotatable Bond Count | 4.0 |
| Logd | 1.093 |
| Compound Name | Swertiabisxanthone I |
| 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 | -6.221524542857145 |
| Inchi | InChI=1S/C32H24O17/c33-7-17-24(40)28(44)29(45)32(49-17)48-14-2-1-10(35)30-21(14)27(43)20-16(47-30)6-12(37)18(25(20)41)9-5-13(38)31-22(23(9)39)26(42)19-11(36)3-8(34)4-15(19)46-31/h1-6,17,24,28-29,32-41,44-45H,7H2/t17-,24-,28+,29-,32-/m1/s1 |
| Smiles | C1=CC(=C2C(=C1O)OC3=C(C2=O)C(=C(C(=C3)O)C4=CC(=C5C(=C4O)C(=O)C6=C(C=C(C=C6O5)O)O)O)O)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)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