[(10R,11S,12R,15R)-3,4,5,13,21,22,23-heptahydroxy-8,18-dioxo-11-(3,4,5-trihydroxybenzoyl)oxy-9,14,17-trioxatetracyclo[17.4.0.02,7.010,15]tricosa-1(23),2,4,6,19,21-hexaen-12-yl] 2-[5-[[(10R,11S,12R,13S,15R)-12-[2-[5-[[(10R,11S,12R,13S,15R)-3,4,5,21,22,23-hexahydroxy-8,18-dioxo-11,12-bis[(3,4,5-trihydroxybenzoyl)oxy]-9,14,17-trioxatetracyclo[17.4.0.02,7.010,15]tricosa-1(23),2,4,6,19,21-hexaen-13-yl]oxycarbonyl]-2,3-dihydroxyphenoxy]-3,4,5-trihydroxybenzoyl]oxy-3,4,5,21,22,23-hexahydroxy-8,18-dioxo-11-(3,4,5-trihydroxybenzoyl)oxy-9,14,17-trioxatetracyclo[17.4.0.02,7.010,15]tricosa-1(23),2,4,6,19,21-hexaen-13-yl]oxycarbonyl]-2,3-dihydroxyphenoxy]-3,4,5-trihydroxybenzoate
PubChem CID: 155557167
Connections displayed (default: 10).
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| Compound Synonyms | CHEMBL4556784 |
|---|---|
| Topological Polar Surface Area | 1240.0 |
| Hydrogen Bond Donor Count | 41.0 |
| Heavy Atom Count | 190.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 6250.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 14.0 |
| Iupac Name | [(10R,11S,12R,15R)-3,4,5,13,21,22,23-heptahydroxy-8,18-dioxo-11-(3,4,5-trihydroxybenzoyl)oxy-9,14,17-trioxatetracyclo[17.4.0.02,7.010,15]tricosa-1(23),2,4,6,19,21-hexaen-12-yl] 2-[5-[[(10R,11S,12R,13S,15R)-12-[2-[5-[[(10R,11S,12R,13S,15R)-3,4,5,21,22,23-hexahydroxy-8,18-dioxo-11,12-bis[(3,4,5-trihydroxybenzoyl)oxy]-9,14,17-trioxatetracyclo[17.4.0.02,7.010,15]tricosa-1(23),2,4,6,19,21-hexaen-13-yl]oxycarbonyl]-2,3-dihydroxyphenoxy]-3,4,5-trihydroxybenzoyl]oxy-3,4,5,21,22,23-hexahydroxy-8,18-dioxo-11-(3,4,5-trihydroxybenzoyl)oxy-9,14,17-trioxatetracyclo[17.4.0.02,7.010,15]tricosa-1(23),2,4,6,19,21-hexaen-13-yl]oxycarbonyl]-2,3-dihydroxyphenoxy]-3,4,5-trihydroxybenzoate |
| Prediction Hob | 0.0 |
| Xlogp | 6.0 |
| Molecular Formula | C116H82O74 |
| Prediction Swissadme | 0.0 |
| Inchi Key | QXNJEMOGKGWNKL-RHKQYDEHSA-N |
| Fcsp3 | 0.1551724137931034 |
| Logs | -2.312 |
| Rotatable Bond Count | 28.0 |
| Logd | 1.71 |
| Compound Name | [(10R,11S,12R,15R)-3,4,5,13,21,22,23-heptahydroxy-8,18-dioxo-11-(3,4,5-trihydroxybenzoyl)oxy-9,14,17-trioxatetracyclo[17.4.0.02,7.010,15]tricosa-1(23),2,4,6,19,21-hexaen-12-yl] 2-[5-[[(10R,11S,12R,13S,15R)-12-[2-[5-[[(10R,11S,12R,13S,15R)-3,4,5,21,22,23-hexahydroxy-8,18-dioxo-11,12-bis[(3,4,5-trihydroxybenzoyl)oxy]-9,14,17-trioxatetracyclo[17.4.0.02,7.010,15]tricosa-1(23),2,4,6,19,21-hexaen-13-yl]oxycarbonyl]-2,3-dihydroxyphenoxy]-3,4,5-trihydroxybenzoyl]oxy-3,4,5,21,22,23-hexahydroxy-8,18-dioxo-11-(3,4,5-trihydroxybenzoyl)oxy-9,14,17-trioxatetracyclo[17.4.0.02,7.010,15]tricosa-1(23),2,4,6,19,21-hexaen-13-yl]oxycarbonyl]-2,3-dihydroxyphenoxy]-3,4,5-trihydroxybenzoate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 2659.27 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 2658.27 |
| Hydrogen Bond Acceptor Count | 74.0 |
| Molecular Weight | 2659.8 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 15.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -18.56507749473678 |
| Inchi | InChI=1S/C116H82O74/c117-38-1-24(2-39(118)67(38)135)100(157)183-94-91-58(21-172-106(163)30-13-48(127)73(141)81(149)61(30)64-33(109(166)180-91)16-51(130)76(144)84(64)152)177-114(171)97(94)186-112(169)36-19-54(133)79(147)87(155)89(36)175-56-12-29(10-47(126)71(56)139)105(162)190-116-99(96(185-102(159)26-5-42(121)69(137)43(122)6-26)93-60(179-116)23-174-108(165)32-15-50(129)75(143)83(151)63(32)66-35(111(168)182-93)18-53(132)78(146)86(66)154)188-113(170)37-20-55(134)80(148)88(156)90(37)176-57-11-28(9-46(125)72(57)140)104(161)189-115-98(187-103(160)27-7-44(123)70(138)45(124)8-27)95(184-101(158)25-3-40(119)68(136)41(120)4-25)92-59(178-115)22-173-107(164)31-14-49(128)74(142)82(150)62(31)65-34(110(167)181-92)17-52(131)77(145)85(65)153/h1-20,58-60,91-99,114-156,171H,21-23H2/t58-,59-,60-,91-,92-,93-,94+,95+,96+,97-,98-,99-,114?,115+,116+/m1/s1 |
| Smiles | C1[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)OC(=O)C3=CC(=C(C(=C3)OC4=C(C(=C(C=C4C(=O)O[C@@H]5[C@H]([C@H]6[C@@H](COC(=O)C7=CC(=C(C(=C7C8=C(C(=C(C=C8C(=O)O6)O)O)O)O)O)O)O[C@H]5OC(=O)C9=CC(=C(C(=C9)OC2=C(C(=C(C=C2C(=O)O[C@@H]2[C@H]([C@H]3[C@@H](COC(=O)C4=CC(=C(C(=C4C4=C(C(=C(C=C4C(=O)O3)O)O)O)O)O)O)OC2O)OC(=O)C2=CC(=C(C(=C2)O)O)O)O)O)O)O)O)OC(=O)C2=CC(=C(C(=C2)O)O)O)O)O)O)O)O)OC(=O)C2=CC(=C(C(=C2)O)O)O)OC(=O)C2=CC(=C(C(=C2)O)O)O)OC(=O)C2=CC(=C(C(=C2C2=C(C(=C(C=C2C(=O)O1)O)O)O)O)O)O |
| Nring | 20.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Tamarix Nilotica (Plant) Rel Props:Source_db:cmaup_ingredients