Quercetin pentaacetate
PubChem CID: 14005
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| Compound Synonyms | Quercetin pentaacetate, 1064-06-8, Pentaacetylquercetin, Quercetin acetate, QUERCETINPENTAACETATE, 3,3',4',5,7-Pentaacetoxyflavone, NSC-115919, [2-acetyloxy-4-(3,5,7-triacetyloxy-4-oxochromen-2-yl)phenyl] acetate, G0B9KJ0VKI, 4H-1-Benzopyran-4-one, 3,5,7-tris(acetyloxy)-2-(3,4-bis(acetyloxy)phenyl)-, FLAVONE, 3,3',4',5,7-PENTAHYDROXY-, PENTAACETATE, NSC 115919, BRN 0380215, 3,3',4',5,7-Pentahydroxyflavone pentaacetate, UNII-G0B9KJ0VKI, 5-18-05-00510 (Beilstein Handbook Reference), CHEMBL19074, SCHEMBL4064499, DTXSID30147593, 3,7-diacetyloxy-2-(3,4-diacetyloxyphenyl)-4-oxochromen-5-yl acetate, BDBM50404746, NSC115919, NSC718503, STL513054, AKOS000365733, NSC-718503, TS-08894, DS-005360, HY-124512, CS-0086730, E87525, Q63409134, 3,5,7-Triacetoxy-2-(3,4-diacetoxyphenyl)-4H-1-benzopyran-4-one, [5,7-diacetyloxy-2-(3,4-diacetyloxyphenyl)-4-oxochromen-3-yl] acetate, [5,7-Diacetyloxy-2-(3,4-diacetyloxyphenyl)-4-oxochromen-3-yl]acetate, 2-[3,4-bis(acetyloxy)phenyl]-4-oxo-4H-chromene-3,5,7-triyl triacetate, 4H-1-Benzopyran-4-one,5,7-tris(acetyloxy)-2-[3,4-bis(acetyloxy)phenyl]-, 3,5,7-TRIS(ACETYLOXY)-2-(3,4-BIS(ACETYLOXY)PHENYL)-4H-1-BENZOPYRAN-4-ONE, 4H-1-benzopyran-4-one,3,5,7-tris(acetyloxy)-2-[3,4-bis(acetyloxy)phenyl]- |
|---|---|
| Topological Polar Surface Area | 158.0 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 37.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 998.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Uniprot Id | P38918, Q01062, P80457, n.a., O96394 |
| Iupac Name | [2-acetyloxy-4-(3,5,7-triacetyloxy-4-oxochromen-2-yl)phenyl] acetate |
| Prediction Hob | 0.0 |
| Xlogp | 2.1 |
| Molecular Formula | C25H20O12 |
| Prediction Swissadme | 0.0 |
| Inchi Key | JQUHMSXLZZWRHU-UHFFFAOYSA-N |
| Fcsp3 | 0.2 |
| Logs | -4.942 |
| Rotatable Bond Count | 11.0 |
| Logd | 1.849 |
| Compound Name | Quercetin pentaacetate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 512.095 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 512.095 |
| Hydrogen Bond Acceptor Count | 12.0 |
| Molecular Weight | 512.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.600122600000002 |
| Inchi | InChI=1S/C25H20O12/c1-11(26)32-17-9-20(35-14(4)29)22-21(10-17)37-24(25(23(22)31)36-15(5)30)16-6-7-18(33-12(2)27)19(8-16)34-13(3)28/h6-10H,1-5H3 |
| Smiles | CC(=O)OC1=C(C=C(C=C1)C2=C(C(=O)C3=C(O2)C=C(C=C3OC(=O)C)OC(=O)C)OC(=O)C)OC(=O)C |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Byrsonima Coccolobifolia (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Consolida Oliveriana (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 3. Outgoing r'ship
FOUND_INto/from Rhamnus (Plant) Rel Props:Source_db:npass_chem_all