(2E)-5-[(Z)-[3,4-dihydroxy-5-(hydroxymethyl)pyrrolidin-2-ylidene]-hydroxymethyl]-6-hydroxy-2-[1-hydroxy-3-(4-hydroxyphenyl)prop-2-enylidene]-6-[(2R,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]cyclohex-4-ene-1,3-dione
PubChem CID: 42607657
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| Compound Synonyms | Tinctormine, LMPK12120407 |
|---|---|
| Topological Polar Surface Area | 278.0 |
| Hydrogen Bond Donor Count | 12.0 |
| Heavy Atom Count | 42.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1190.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 3.0 |
| Iupac Name | (2E)-5-[(Z)-[3,4-dihydroxy-5-(hydroxymethyl)pyrrolidin-2-ylidene]-hydroxymethyl]-6-hydroxy-2-[1-hydroxy-3-(4-hydroxyphenyl)prop-2-enylidene]-6-[(2R,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]cyclohex-4-ene-1,3-dione |
| Nih Violation | True |
| Prediction Hob | 0.0 |
| Xlogp | -2.2 |
| Is Pains | False |
| Molecular Formula | C27H31NO14 |
| Prediction Swissadme | 0.0 |
| Inchi Key | RFTUGGXQTAABKW-RWAHXADDSA-N |
| Fcsp3 | 0.4074074074074074 |
| Logs | -1.715 |
| Rotatable Bond Count | 6.0 |
| Logd | -0.483 |
| Compound Name | (2E)-5-[(Z)-[3,4-dihydroxy-5-(hydroxymethyl)pyrrolidin-2-ylidene]-hydroxymethyl]-6-hydroxy-2-[1-hydroxy-3-(4-hydroxyphenyl)prop-2-enylidene]-6-[(2R,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]cyclohex-4-ene-1,3-dione |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 593.174 |
| Formal Charge | 0.0 |
| Brenk Violation | True |
| Monoisotopic Mass | 593.174 |
| Hydrogen Bond Acceptor Count | 15.0 |
| Molecular Weight | 593.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 9.0 |
| Total Bond Stereocenter Count | 3.0 |
| Esol | -1.8625498857142888 |
| Inchi | InChI=1S/C27H31NO14/c29-8-13-20(35)22(37)18(28-13)19(34)12-7-15(33)17(14(32)6-3-10-1-4-11(31)5-2-10)25(40)27(12,41)26-24(39)23(38)21(36)16(9-30)42-26/h1-7,13,16,20-24,26,28-32,34-39,41H,8-9H2/b6-3?,17-14+,19-18-/t13?,16?,20?,21-,22?,23+,24?,26-,27?/m1/s1 |
| Smiles | C1=CC(=CC=C1C=C/C(=C\2/C(=O)C=C(C(C2=O)([C@H]3C([C@H]([C@@H](C(O3)CO)O)O)O)O)/C(=C/4\C(C(C(N4)CO)O)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