[(10R,11S,13R,14R,15S)-3,4,5,20,21,22-hexahydroxy-8,17-dioxo-11-(3,4,5-trihydroxybenzoyl)oxy-13-[(3,4,5-trihydroxybenzoyl)oxymethyl]-9,12,16-trioxatetracyclo[16.4.0.02,7.010,15]docosa-1(22),2,4,6,18,20-hexaen-14-yl] 2-[[(1R,2S,19R,20S,22R)-14-[6-[[(10R,11S,13R,14R,15S)-3,4,5,20,21,22-hexahydroxy-8,17-dioxo-11-(3,4,5-trihydroxybenzoyl)oxy-13-[(3,4,5-trihydroxybenzoyl)oxymethyl]-9,12,16-trioxatetracyclo[16.4.0.02,7.010,15]docosa-1(22),2,4,6,18,20-hexaen-14-yl]oxycarbonyl]-2,3,4-trihydroxyphenoxy]-7,8,9,12,13,29,30,33,34,35-decahydroxy-4,17,25,38-tetraoxo-20-(3,4,5-trihydroxybenzoyl)oxy-3,18,21,24,39-pentaoxaheptacyclo[20.17.0.02,19.05,10.011,16.026,31.032,37]nonatriaconta-5,7,9,11,13,15,26,28,30,32,34,36-dodecaen-28-yl]oxy]-3,4,5-trihydroxybenzoate
PubChem CID: 162899429
Connections displayed (default: 10).
Loading graph...
| Topological Polar Surface Area | 1310.0 |
|---|---|
| Hydrogen Bond Donor Count | 43.0 |
| Heavy Atom Count | 201.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 6750.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 15.0 |
| Iupac Name | [(10R,11S,13R,14R,15S)-3,4,5,20,21,22-hexahydroxy-8,17-dioxo-11-(3,4,5-trihydroxybenzoyl)oxy-13-[(3,4,5-trihydroxybenzoyl)oxymethyl]-9,12,16-trioxatetracyclo[16.4.0.02,7.010,15]docosa-1(22),2,4,6,18,20-hexaen-14-yl] 2-[[(1R,2S,19R,20S,22R)-14-[6-[[(10R,11S,13R,14R,15S)-3,4,5,20,21,22-hexahydroxy-8,17-dioxo-11-(3,4,5-trihydroxybenzoyl)oxy-13-[(3,4,5-trihydroxybenzoyl)oxymethyl]-9,12,16-trioxatetracyclo[16.4.0.02,7.010,15]docosa-1(22),2,4,6,18,20-hexaen-14-yl]oxycarbonyl]-2,3,4-trihydroxyphenoxy]-7,8,9,12,13,29,30,33,34,35-decahydroxy-4,17,25,38-tetraoxo-20-(3,4,5-trihydroxybenzoyl)oxy-3,18,21,24,39-pentaoxaheptacyclo[20.17.0.02,19.05,10.011,16.026,31.032,37]nonatriaconta-5,7,9,11,13,15,26,28,30,32,34,36-dodecaen-28-yl]oxy]-3,4,5-trihydroxybenzoate |
| Prediction Hob | 0.0 |
| Xlogp | 6.8 |
| Molecular Formula | C123H84O78 |
| Prediction Swissadme | 0.0 |
| Inchi Key | MUZOXQDDCAUGFL-OCYWMNPBSA-N |
| Fcsp3 | 0.1463414634146341 |
| Logs | -3.55 |
| Rotatable Bond Count | 27.0 |
| Logd | 1.745 |
| Compound Name | [(10R,11S,13R,14R,15S)-3,4,5,20,21,22-hexahydroxy-8,17-dioxo-11-(3,4,5-trihydroxybenzoyl)oxy-13-[(3,4,5-trihydroxybenzoyl)oxymethyl]-9,12,16-trioxatetracyclo[16.4.0.02,7.010,15]docosa-1(22),2,4,6,18,20-hexaen-14-yl] 2-[[(1R,2S,19R,20S,22R)-14-[6-[[(10R,11S,13R,14R,15S)-3,4,5,20,21,22-hexahydroxy-8,17-dioxo-11-(3,4,5-trihydroxybenzoyl)oxy-13-[(3,4,5-trihydroxybenzoyl)oxymethyl]-9,12,16-trioxatetracyclo[16.4.0.02,7.010,15]docosa-1(22),2,4,6,18,20-hexaen-14-yl]oxycarbonyl]-2,3,4-trihydroxyphenoxy]-7,8,9,12,13,29,30,33,34,35-decahydroxy-4,17,25,38-tetraoxo-20-(3,4,5-trihydroxybenzoyl)oxy-3,18,21,24,39-pentaoxaheptacyclo[20.17.0.02,19.05,10.011,16.026,31.032,37]nonatriaconta-5,7,9,11,13,15,26,28,30,32,34,36-dodecaen-28-yl]oxy]-3,4,5-trihydroxybenzoate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 2809.26 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 2808.26 |
| Hydrogen Bond Acceptor Count | 78.0 |
| Molecular Weight | 2809.9 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 15.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -20.113914683582024 |
| Inchi | InChI=1S/C123H84O78/c124-39-1-24(2-40(125)70(39)142)106(167)182-21-59-98(101-103(121(187-59)199-108(169)26-5-43(128)72(144)44(129)6-26)196-116(177)33-15-53(138)77(149)87(159)64(33)62-30(113(174)194-101)12-50(135)75(147)85(62)157)191-119(180)37-17-55(140)81(153)93(165)95(37)185-57-19-35-68(91(163)83(57)155)66-29(11-49(134)79(151)89(66)161)112(173)190-97-61(23-184-111(35)172)189-123(201-110(171)28-9-47(132)74(146)48(133)10-28)105-100(97)193-115(176)32-14-52(137)80(152)90(162)67(32)69-36(118(179)198-105)20-58(84(156)92(69)164)186-96-38(18-56(141)82(154)94(96)166)120(181)192-99-60(22-183-107(168)25-3-41(126)71(143)42(127)4-25)188-122(200-109(170)27-7-45(130)73(145)46(131)8-27)104-102(99)195-114(175)31-13-51(136)76(148)86(158)63(31)65-34(117(178)197-104)16-54(139)78(150)88(65)160/h1-20,59-61,97-105,121-166H,21-23H2/t59-,60-,61-,97-,98-,99-,100+,101+,102+,103-,104-,105-,121+,122+,123+/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=CC(=C(C(=C5C6=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]9[C@H]8OC(=O)C2=CC(=C(C(=C2C2=C(C(=C(C=C2C(=O)O9)O)O)O)O)O)O)OC(=O)C2=CC(=C(C(=C2)O)O)O)COC(=O)C2=CC(=C(C(=C2)O)O)O)O)O)O)OC(=O)C2=CC(=C(C(=C2C2=C(C(=C(C=C2C(=O)O1)OC1=C(C(=C(C=C1C(=O)O[C@@H]1[C@H](O[C@H]([C@H]2[C@H]1OC(=O)C1=CC(=C(C(=C1C1=C(C(=C(C=C1C(=O)O2)O)O)O)O)O)O)OC(=O)C1=CC(=C(C(=C1)O)O)O)COC(=O)C1=CC(=C(C(=C1)O)O)O)O)O)O)O)O)O)O)O |
| Nring | 22.0 |
| 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