Safflomin C
PubChem CID: 42607658
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| Compound Synonyms | Safflomin C, CHEBI:140765, LMPK12120408 |
|---|---|
| Topological Polar Surface Area | 263.0 |
| Hydrogen Bond Donor Count | 10.0 |
| Heavy Atom Count | 44.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1190.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 3-[(3E)-2,5-dihydroxy-3-[(E)-1-hydroxy-3-(4-hydroxyphenyl)prop-2-enylidene]-4,6-dioxo-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]cyclohexen-1-yl]-3-(4-hydroxyphenyl)propanoic acid |
| Prediction Hob | 0.0 |
| Xlogp | -0.1 |
| Molecular Formula | C30H30O14 |
| Prediction Swissadme | 0.0 |
| Inchi Key | UCXUCVMTWJPTSS-BSUGEMKNSA-N |
| Fcsp3 | 0.3 |
| Logs | -0.775 |
| Rotatable Bond Count | 8.0 |
| Logd | -0.465 |
| Compound Name | Safflomin C |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 614.164 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 614.164 |
| Hydrogen Bond Acceptor Count | 14.0 |
| Molecular Weight | 614.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 7.0 |
| Total Bond Stereocenter Count | 2.0 |
| Esol | -3.235865381818185 |
| Inchi | InChI=1S/C30H30O14/c31-12-19-23(37)25(39)26(40)29(44-19)30(43)27(41)21(17(11-20(35)36)14-4-8-16(33)9-5-14)24(38)22(28(30)42)18(34)10-3-13-1-6-15(32)7-2-13/h1-10,17,19,23,25-26,29,31-34,37-40,43H,11-12H2,(H,35,36)/b10-3+,22-18+ |
| Smiles | C1=CC(=CC=C1/C=C/C(=C\2/C(=C(C(=O)C(C2=O)(C3C(C(C(C(O3)CO)O)O)O)O)C(CC(=O)O)C4=CC=C(C=C4)O)O)/O)O |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 2.0 |
- 1. Outgoing r'ship
FOUND_INto/from Carthamus Tinctorius (Plant) Rel Props:Source_db:cmaup_ingredients