[(2R,3S,4R,5R,6R)-4,5,6-trihydroxy-2-[(3,4,5-trihydroxybenzoyl)oxymethyl]oxan-3-yl] 2-[[(10R,11S,27R,28S,30R)-35-[6-[[(10S,11R,12R,14R,15R)-3,4,5,14,19,20,21-heptahydroxy-8,17-dioxo-12-[(3,4,5-trihydroxybenzoyl)oxymethyl]-9,13,16-trioxatetracyclo[16.3.1.02,7.010,15]docosa-1(22),2,4,6,18,20-hexaen-11-yl]oxycarbonyl]-2,3,4-trihydroxyphenoxy]-3,4,5,16,17,18,21,22,36,37-decahydroxy-8,13,25,33-tetraoxo-28-(3,4,5-trihydroxybenzoyl)oxy-9,12,26,29,32-pentaoxaheptacyclo[32.3.1.120,24.02,7.010,30.011,27.014,19]nonatriaconta-1(38),2,4,6,14,16,18,20(39),21,23,34,36-dodecaen-23-yl]oxy]-3,4,5-trihydroxybenzoate
PubChem CID: 163021713
Connections displayed (default: 10).
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| Topological Polar Surface Area | 1040.0 |
|---|---|
| Hydrogen Bond Donor Count | 35.0 |
| Heavy Atom Count | 157.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 5010.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 15.0 |
| Iupac Name | [(2R,3S,4R,5R,6R)-4,5,6-trihydroxy-2-[(3,4,5-trihydroxybenzoyl)oxymethyl]oxan-3-yl] 2-[[(10R,11S,27R,28S,30R)-35-[6-[[(10S,11R,12R,14R,15R)-3,4,5,14,19,20,21-heptahydroxy-8,17-dioxo-12-[(3,4,5-trihydroxybenzoyl)oxymethyl]-9,13,16-trioxatetracyclo[16.3.1.02,7.010,15]docosa-1(22),2,4,6,18,20-hexaen-11-yl]oxycarbonyl]-2,3,4-trihydroxyphenoxy]-3,4,5,16,17,18,21,22,36,37-decahydroxy-8,13,25,33-tetraoxo-28-(3,4,5-trihydroxybenzoyl)oxy-9,12,26,29,32-pentaoxaheptacyclo[32.3.1.120,24.02,7.010,30.011,27.014,19]nonatriaconta-1(38),2,4,6,14,16,18,20(39),21,23,34,36-dodecaen-23-yl]oxy]-3,4,5-trihydroxybenzoate |
| Prediction Hob | 0.0 |
| Xlogp | 2.5 |
| Molecular Formula | C95H70O62 |
| Prediction Swissadme | 0.0 |
| Inchi Key | ZYXIYSCDSORTGU-MAAJQORQSA-N |
| Fcsp3 | 0.1894736842105263 |
| Logs | -1.173 |
| Rotatable Bond Count | 21.0 |
| Logd | 1.24 |
| Compound Name | [(2R,3S,4R,5R,6R)-4,5,6-trihydroxy-2-[(3,4,5-trihydroxybenzoyl)oxymethyl]oxan-3-yl] 2-[[(10R,11S,27R,28S,30R)-35-[6-[[(10S,11R,12R,14R,15R)-3,4,5,14,19,20,21-heptahydroxy-8,17-dioxo-12-[(3,4,5-trihydroxybenzoyl)oxymethyl]-9,13,16-trioxatetracyclo[16.3.1.02,7.010,15]docosa-1(22),2,4,6,18,20-hexaen-11-yl]oxycarbonyl]-2,3,4-trihydroxyphenoxy]-3,4,5,16,17,18,21,22,36,37-decahydroxy-8,13,25,33-tetraoxo-28-(3,4,5-trihydroxybenzoyl)oxy-9,12,26,29,32-pentaoxaheptacyclo[32.3.1.120,24.02,7.010,30.011,27.014,19]nonatriaconta-1(38),2,4,6,14,16,18,20(39),21,23,34,36-dodecaen-23-yl]oxy]-3,4,5-trihydroxybenzoate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 2203.24 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 2202.23 |
| Hydrogen Bond Acceptor Count | 62.0 |
| Molecular Weight | 2203.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 15.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -13.970549402547755 |
| Inchi | InChI=1S/C95H70O62/c96-32-1-18(2-33(97)53(32)111)82(129)142-15-43-75(69(127)70(128)93(140)145-43)150-91(138)30-13-41(105)59(117)67(125)73(30)149-72-29-9-23(51(109)66(72)124)48-26(12-40(104)58(116)63(48)121)88(135)154-79-77-45(147-95(81(79)156-90(29)137)157-84(131)20-5-36(100)55(113)37(101)6-20)17-144-85(132)28-8-22(47-24(86(133)151-77)10-38(102)57(115)62(47)120)50(108)65(123)71(28)148-74-31(14-42(106)60(118)68(74)126)92(139)152-76-44(16-143-83(130)19-3-34(98)54(112)35(99)4-19)146-94(141)80-78(76)153-87(134)25-11-39(103)56(114)61(119)46(25)21-7-27(89(136)155-80)52(110)64(122)49(21)107/h1-14,43-45,69-70,75-81,93-128,140-141H,15-17H2/t43-,44-,45-,69-,70-,75-,76-,77-,78+,79+,80-,81-,93-,94-,95+/m1/s1 |
| Smiles | C1[C@@H]2[C@H]([C@H]3[C@H]([C@@H](O2)OC(=O)C4=CC(=C(C(=C4)O)O)O)OC(=O)C5=C(C(=C(C(=C5)C6=C(C(=C(C=C6C(=O)O3)O)O)O)O)O)OC7=C(C(=C(C=C7C(=O)O[C@@H]8[C@H](O[C@H]([C@@H]([C@H]8O)O)O)COC(=O)C9=CC(=C(C(=C9)O)O)O)O)O)O)OC(=O)C2=CC(=C(C(=C2C2=CC(=C(C(=C2O)O)OC2=C(C(=C(C=C2C(=O)O[C@@H]2[C@H](O[C@H]([C@H]3[C@H]2OC(=O)C2=CC(=C(C(=C2C2=CC(=C(C(=C2O)O)O)C(=O)O3)O)O)O)O)COC(=O)C2=CC(=C(C(=C2)O)O)O)O)O)O)C(=O)O1)O)O)O |
| Nring | 17.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Corchorus Trilocularis (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Helianthus Ciliaris (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Lonicera Caerulea (Plant) Rel Props:Source_db:cmaup_ingredients