Crocin 2
PubChem CID: 91746171
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| Compound Synonyms | tricrocin, Crocin 2, Crocetingentiobiosylglucosyl ester, CZSBHMFVVLYIQQ-AUXQCMSZSA-N, 3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl (6S)-3,4,5-trihydroxy-6-({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxan-2-yl (2E,4E,6E,8E,10E,12E,14E)-2,6,11,15-tetramethylhexadeca-2,4,6,8,10,12,14-heptaenedioate |
|---|---|
| Topological Polar Surface Area | 312.0 |
| Hydrogen Bond Donor Count | 11.0 |
| Heavy Atom Count | 57.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1550.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 13.0 |
| Iupac Name | 1-O-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] 16-O-[(2S,4S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl] (2E,4E,6E,8E,10E,12E,14E)-2,6,11,15-tetramethylhexadeca-2,4,6,8,10,12,14-heptaenedioate |
| Prediction Hob | 0.0 |
| Xlogp | -0.3 |
| Molecular Formula | C38H54O19 |
| Prediction Swissadme | 0.0 |
| Inchi Key | CZSBHMFVVLYIQQ-AKHSZGMMSA-N |
| Fcsp3 | 0.5789473684210527 |
| Logs | -2.818 |
| Rotatable Bond Count | 17.0 |
| Logd | -1.483 |
| Compound Name | Crocin 2 |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 814.326 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 814.326 |
| Hydrogen Bond Acceptor Count | 19.0 |
| Molecular Weight | 814.8 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 15.0 |
| Total Bond Stereocenter Count | 7.0 |
| Esol | -3.5557522000000024 |
| Inchi | InChI=1S/C38H54O19/c1-18(11-7-13-20(3)34(50)56-37-32(48)29(45)26(42)23(16-40)54-37)9-5-6-10-19(2)12-8-14-21(4)35(51)57-38-33(49)30(46)27(43)24(55-38)17-52-36-31(47)28(44)25(41)22(15-39)53-36/h5-14,22-33,36-49H,15-17H2,1-4H3/b6-5+,11-7+,12-8+,18-9+,19-10+,20-13+,21-14+/t22-,23-,24-,25-,26-,27?,28+,29+,30+,31-,32-,33?,36-,37+,38+/m1/s1 |
| Smiles | C/C(=C\C=C\C=C(/C)\C=C\C=C(/C)\C(=O)O[C@H]1C([C@H](C([C@H](O1)CO[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)O)O)O)/C=C/C=C(\C)/C(=O)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 7.0 |
- 1. Outgoing r'ship
FOUND_INto/from Crocus Sativus (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Gardenia Jasminoides (Plant) Rel Props:Source_db:cmaup_ingredients