Octa-O-Acetylhyperoside
PubChem CID: 14283880
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| Compound Synonyms | Octa-O-Acetylhyperoside, CHEMBL501162, DTXSID501104608, quercetin-3-galactoside octaacetate, 73489-99-3, 5,7-Bis(acetyloxy)-2-[3,4-bis(acetyloxy)phenyl]-3-[(2,3,4,6-tetra-O-acetyl-I(2)-D-galactopyranosyl)oxy]-4H-1-benzopyran-4-one |
|---|---|
| Topological Polar Surface Area | 255.0 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 57.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1630.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Uniprot Id | n.a. |
| Iupac Name | [(2R,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-[5,7-diacetyloxy-2-(3,4-diacetyloxyphenyl)-4-oxochromen-3-yl]oxyoxan-2-yl]methyl acetate |
| Prediction Hob | 0.0 |
| Xlogp | 2.0 |
| Molecular Formula | C37H36O20 |
| Prediction Swissadme | 0.0 |
| Inchi Key | TVRPKUGAMSRLJH-CHLLVNLZSA-N |
| Fcsp3 | 0.3783783783783784 |
| Logs | -5.407 |
| Rotatable Bond Count | 20.0 |
| Logd | 1.477 |
| Compound Name | Octa-O-Acetylhyperoside |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 800.18 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 800.18 |
| Hydrogen Bond Acceptor Count | 20.0 |
| Molecular Weight | 800.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.573904298245615 |
| Inchi | InChI=1S/C37H36O20/c1-15(38)47-14-29-33(52-20(6)43)35(53-21(7)44)36(54-22(8)45)37(56-29)57-34-31(46)30-27(51-19(5)42)12-24(48-16(2)39)13-28(30)55-32(34)23-9-10-25(49-17(3)40)26(11-23)50-18(4)41/h9-13,29,33,35-37H,14H2,1-8H3/t29-,33+,35+,36-,37+/m1/s1 |
| Smiles | CC(=O)OC[C@@H]1[C@@H]([C@@H]([C@H]([C@@H](O1)OC2=C(OC3=C(C2=O)C(=CC(=C3)OC(=O)C)OC(=O)C)C4=CC(=C(C=C4)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 Consolida Oliveriana (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Rhamnus (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all