Isoorientin Peracetate
PubChem CID: 14462822
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| Compound Synonyms | isoorientin peracetate, ((2R,3R,4R,5S,6S)-3,4,5-triacetyloxy-6-(5,7-diacetyloxy-2-(3,4-diacetyloxyphenyl)-4-oxochromen-6-yl)oxan-2-yl)methyl acetate, [(2R,3R,4R,5S,6S)-3,4,5-triacetyloxy-6-[5,7-diacetyloxy-2-(3,4-diacetyloxyphenyl)-4-oxochromen-6-yl]oxan-2-yl]methyl acetate, CHEMBL460852 |
|---|---|
| Topological Polar Surface Area | 246.0 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 56.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1600.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | [(2R,3R,4R,5S,6S)-3,4,5-triacetyloxy-6-[5,7-diacetyloxy-2-(3,4-diacetyloxyphenyl)-4-oxochromen-6-yl]oxan-2-yl]methyl acetate |
| Prediction Hob | 0.0 |
| Xlogp | 1.5 |
| Molecular Formula | C37H36O19 |
| Prediction Swissadme | 0.0 |
| Inchi Key | KGVULDLYXYKBOH-HCWXOOEKSA-N |
| Fcsp3 | 0.3783783783783784 |
| Logs | -5.071 |
| Rotatable Bond Count | 19.0 |
| Logd | 1.31 |
| Compound Name | Isoorientin Peracetate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 784.185 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 784.185 |
| Hydrogen Bond Acceptor Count | 19.0 |
| Molecular Weight | 784.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.090819771428572 |
| Inchi | InChI=1S/C37H36O19/c1-15(38)47-14-30-33(51-19(5)42)36(53-21(7)44)37(54-22(8)45)35(56-30)32-29(50-18(4)41)13-28-31(34(32)52-20(6)43)24(46)12-26(55-28)23-9-10-25(48-16(2)39)27(11-23)49-17(3)40/h9-13,30,33,35-37H,14H2,1-8H3/t30-,33-,35+,36+,37+/m1/s1 |
| Smiles | CC(=O)OC[C@@H]1[C@H]([C@@H]([C@H]([C@@H](O1)C2=C(C=C3C(=C2OC(=O)C)C(=O)C=C(O3)C4=CC(=C(C=C4)OC(=O)C)OC(=O)C)OC(=O)C)OC(=O)C)OC(=O)C)OC(=O)C |
| Nring | 4.0 |
| 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