[(2R,3S,4R,5S,6R)-4,5-dihydroxy-2-methyl-6-[[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[7-hydroxy-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-(3,4,5-trihydroxyphenyl)chromenylium-3-yl]oxyoxan-2-yl]methoxy]oxan-3-yl] (E)-3-(4-hydroxyphenyl)prop-2-enoate
PubChem CID: 10033853
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| Topological Polar Surface Area | 366.0 |
|---|---|
| Hydrogen Bond Donor Count | 14.0 |
| Heavy Atom Count | 65.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1540.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 15.0 |
| Iupac Name | [(2R,3S,4R,5S,6R)-4,5-dihydroxy-2-methyl-6-[[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[7-hydroxy-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-(3,4,5-trihydroxyphenyl)chromenylium-3-yl]oxyoxan-2-yl]methoxy]oxan-3-yl] (E)-3-(4-hydroxyphenyl)prop-2-enoate |
| Nih Violation | True |
| Prediction Hob | 0.0 |
| Is Pains | True |
| Molecular Formula | C42H47O23+ |
| Prediction Swissadme | 0.0 |
| Inchi Key | YLRJRFOZRJMCAN-GRSFLJJDSA-O |
| Fcsp3 | 0.4285714285714285 |
| Rotatable Bond Count | 13.0 |
| Compound Name | [(2R,3S,4R,5S,6R)-4,5-dihydroxy-2-methyl-6-[[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[7-hydroxy-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-(3,4,5-trihydroxyphenyl)chromenylium-3-yl]oxyoxan-2-yl]methoxy]oxan-3-yl] (E)-3-(4-hydroxyphenyl)prop-2-enoate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 919.251 |
| Formal Charge | 1.0 |
| Brenk Violation | True |
| Monoisotopic Mass | 919.251 |
| Hydrogen Bond Acceptor Count | 22.0 |
| Molecular Weight | 919.8 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 15.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -2.8500145384615436 |
| Inchi | InChI=1S/C42H46O23/c1-15-38(65-28(48)7-4-16-2-5-18(44)6-3-16)34(54)37(57)40(59-15)58-14-27-31(51)33(53)36(56)42(64-27)62-25-12-20-23(60-39(25)17-8-21(46)29(49)22(47)9-17)10-19(45)11-24(20)61-41-35(55)32(52)30(50)26(13-43)63-41/h2-12,15,26-27,30-38,40-43,50-57H,13-14H2,1H3,(H4-,44,45,46,47,48,49)/p+1/t15-,26-,27-,30-,31-,32+,33+,34-,35-,36-,37+,38-,40-,41-,42-/m1/s1 |
| Smiles | C[C@@H]1[C@H]([C@@H]([C@@H]([C@@H](O1)OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)OC3=C([O+]=C4C=C(C=C(C4=C3)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)O)C6=CC(=C(C(=C6)O)O)O)O)O)O)O)O)OC(=O)/C=C/C7=CC=C(C=C7)O |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Galanthus Nivalis (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Lycoris Guangxiensis (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Solanum Melongena (Plant) Rel Props:Source_db:cmaup_ingredients