Stachyurin
PubChem CID: 157395
Connections displayed (default: 10).
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| Compound Synonyms | Casuarinin, Stachyurin, 79786-01-9, [10-(2,3,4,7,8,9,19-heptahydroxy-12,17-dioxo-13,16-dioxatetracyclo[13.3.1.05,18.06,11]nonadeca-1,3,5(18),6,8,10-hexaen-14-yl)-3,4,5,17,18,19-hexahydroxy-8,14-dioxo-9,13-dioxatricyclo[13.4.0.02,7]nonadeca-1(19),2,4,6,15,17-hexaen-11-yl] 3,4,5-trihydroxybenzoate, S45A8T6Q4C, UNII-S45A8T6Q4C, SCHEMBL24436455, [[heptahydroxy(dioxo)[?]yl]-hexahydroxy-dioxo-[?]yl] 3,4,5-trihydroxybenzoate, 81739-27-7, FC178845, Neovescalin, 11-de(6-carboxy-2,3,4-trihydroxyphenyl)-, cyclic 16,18-(4,4',5,5',6,6'-hexahydroxy(1,1-biphenyl)-2,2'-dicarboxylate) 17-(3,4,5-trihydroxybenzoate), (15beta)-, Q5050938 |
|---|---|
| Topological Polar Surface Area | 455.0 |
| Hydrogen Bond Donor Count | 16.0 |
| Heavy Atom Count | 67.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1880.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | [10-(2,3,4,7,8,9,19-heptahydroxy-12,17-dioxo-13,16-dioxatetracyclo[13.3.1.05,18.06,11]nonadeca-1,3,5(18),6,8,10-hexaen-14-yl)-3,4,5,17,18,19-hexahydroxy-8,14-dioxo-9,13-dioxatricyclo[13.4.0.02,7]nonadeca-1(19),2,4,6,15,17-hexaen-11-yl] 3,4,5-trihydroxybenzoate |
| Prediction Hob | 0.0 |
| Xlogp | 1.2 |
| Molecular Formula | C41H28O26 |
| Prediction Swissadme | 0.0 |
| Inchi Key | MMQXBTULXAEKQE-UHFFFAOYSA-N |
| Fcsp3 | 0.1463414634146341 |
| Logs | -4.211 |
| Rotatable Bond Count | 4.0 |
| Logd | 0.725 |
| Compound Name | Stachyurin |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 936.087 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 936.087 |
| Hydrogen Bond Acceptor Count | 26.0 |
| Molecular Weight | 936.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -6.495767083582093 |
| Inchi | InChI=1S/C41H28O26/c42-11-1-7(2-12(43)23(11)47)37(58)64-16-6-63-38(59)8-3-13(44)24(48)27(51)17(8)18-9(4-14(45)25(49)28(18)52)39(60)65-34(16)36-35-32(56)22-21(41(62)66-35)20(30(54)33(57)31(22)55)19-10(40(61)67-36)5-15(46)26(50)29(19)53/h1-5,16,32,34-36,42-57H,6H2 |
| Smiles | C1C(C(OC(=O)C2=CC(=C(C(=C2C3=C(C(=C(C=C3C(=O)O1)O)O)O)O)O)O)C4C5C(C6=C(C(=C(C(=C6C(=O)O5)C7=C(C(=C(C=C7C(=O)O4)O)O)O)O)O)O)O)OC(=O)C8=CC(=C(C(=C8)O)O)O |
| Nring | 9.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Castanea Mollissima (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Punica Granatum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 3. Outgoing r'ship
FOUND_INto/from Rosa Roxburghii (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 4. Outgoing r'ship
FOUND_INto/from Terminalia Chebula (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all