1,8-dihydroxy-4,5-dimethoxy-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxymethyl]oxan-2-yl]oxyxanthen-9-one
PubChem CID: 71745142
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| Compound Synonyms | CHEMBL2409392 |
|---|---|
| Topological Polar Surface Area | 244.0 |
| Hydrogen Bond Donor Count | 8.0 |
| Heavy Atom Count | 42.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 925.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 9.0 |
| Iupac Name | 1,8-dihydroxy-4,5-dimethoxy-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxymethyl]oxan-2-yl]oxyxanthen-9-one |
| Prediction Hob | 0.0 |
| Xlogp | -1.5 |
| Molecular Formula | C26H30O16 |
| Prediction Swissadme | 0.0 |
| Inchi Key | SYNXLCZQPRIZPZ-OOMXKHFZSA-N |
| Fcsp3 | 0.5 |
| Logs | -4.497 |
| Rotatable Bond Count | 7.0 |
| Logd | -0.103 |
| Compound Name | 1,8-dihydroxy-4,5-dimethoxy-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxymethyl]oxan-2-yl]oxyxanthen-9-one |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 598.153 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 598.153 |
| Hydrogen Bond Acceptor Count | 16.0 |
| Molecular Weight | 598.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 9.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.7369286666666692 |
| Inchi | InChI=1S/C26H30O16/c1-36-11-4-3-8(27)14-18(32)15-9(28)5-12(23(37-2)24(15)42-22(11)14)40-26-21(35)19(33)17(31)13(41-26)7-39-25-20(34)16(30)10(29)6-38-25/h3-5,10,13,16-17,19-21,25-31,33-35H,6-7H2,1-2H3/t10-,13-,16+,17-,19+,20-,21-,25+,26-/m1/s1 |
| Smiles | COC1=C2C(=C(C=C1)O)C(=O)C3=C(O2)C(=C(C=C3O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO[C@H]5[C@@H]([C@H]([C@@H](CO5)O)O)O)O)O)O)OC |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Swertia Kouitchensis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all