Isoorientin 6'-O-Glucoside Peracetate
PubChem CID: 44566601
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| Compound Synonyms | CHEMBL451429, Isoorientin 6'-O-Glucoside Peracetate |
|---|---|
| Topological Polar Surface Area | 343.0 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 76.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 2270.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 10.0 |
| Iupac Name | [(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[[(2R,3R,4R,5S,6S)-3,4,5-triacetyloxy-6-[5,7-diacetyloxy-2-(3,4-diacetyloxyphenyl)-4-oxochromen-6-yl]oxan-2-yl]methoxy]oxan-2-yl]methyl acetate |
| Prediction Hob | 0.0 |
| Xlogp | 1.0 |
| Molecular Formula | C49H52O27 |
| Prediction Swissadme | 0.0 |
| Inchi Key | NFJLYZJRENZWOI-FYKFRPLHSA-N |
| Fcsp3 | 0.4693877551020408 |
| Logs | -4.925 |
| Rotatable Bond Count | 28.0 |
| Logd | 1.031 |
| Compound Name | Isoorientin 6'-O-Glucoside Peracetate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 1072.27 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 1072.27 |
| Hydrogen Bond Acceptor Count | 27.0 |
| Molecular Weight | 1072.9 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 10.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.963743073684211 |
| Inchi | InChI=1S/C49H52O27/c1-19(50)62-17-38-42(68-24(6)55)46(71-27(9)58)48(73-29(11)60)49(76-38)63-18-37-41(67-23(5)54)45(70-26(8)57)47(72-28(10)59)44(75-37)40-36(66-22(4)53)16-35-39(43(40)69-25(7)56)31(61)15-33(74-35)30-12-13-32(64-20(2)51)34(14-30)65-21(3)52/h12-16,37-38,41-42,44-49H,17-18H2,1-11H3/t37-,38-,41-,42-,44+,45+,46+,47+,48-,49-/m1/s1 |
| Smiles | CC(=O)OC[C@@H]1[C@H]([C@@H]([C@H]([C@@H](O1)OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)C3=C(C=C4C(=C3OC(=O)C)C(=O)C=C(O4)C5=CC(=C(C=C5)OC(=O)C)OC(=O)C)OC(=O)C)OC(=O)C)OC(=O)C)OC(=O)C)OC(=O)C)OC(=O)C)OC(=O)C |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Gentiana Arisanensis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all