[(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] 2-[[(10R,11S,27R,28S,30R)-23-[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-35-yl]oxy]-3,4,5-trihydroxybenzoate
PubChem CID: 162818276
Connections displayed (default: 10).
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| Topological Polar Surface Area | 1180.0 |
|---|---|
| Hydrogen Bond Donor Count | 39.0 |
| Heavy Atom Count | 179.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 5920.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 15.0 |
| Iupac Name | [(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] 2-[[(10R,11S,27R,28S,30R)-23-[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-35-yl]oxy]-3,4,5-trihydroxybenzoate |
| Nih Violation | True |
| Prediction Hob | 0.0 |
| Xlogp | 4.5 |
| Is Pains | True |
| Molecular Formula | C109H76O70 |
| Prediction Swissadme | 0.0 |
| Inchi Key | WLFKNLRQKNHHPE-GMWXFYFSSA-N |
| Fcsp3 | 0.1651376146788991 |
| Rotatable Bond Count | 21.0 |
| Compound Name | [(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] 2-[[(10R,11S,27R,28S,30R)-23-[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-35-yl]oxy]-3,4,5-trihydroxybenzoate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 2505.24 |
| Formal Charge | 0.0 |
| Brenk Violation | True |
| Monoisotopic Mass | 2504.24 |
| Hydrogen Bond Acceptor Count | 70.0 |
| Molecular Weight | 2505.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 15.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -17.14072750055861 |
| Inchi | InChI=1S/C109H76O70/c110-37-1-20(2-38(111)62(37)128)94(147)162-17-49-85(88-91(107(160)165-49)176-102(155)31-7-23(56(122)75(141)60(31)126)52-28(99(152)173-88)12-44(117)65(131)71(52)137)171-105(158)35-15-47(120)69(135)79(145)83(35)168-81-33-9-25(58(124)77(81)143)54-27(11-43(116)67(133)73(54)139)98(151)170-87-51(19-164-97(33)150)167-109(179-96(149)22-5-41(114)64(130)42(115)6-22)93-90(87)175-101(154)30-14-46(119)68(134)74(140)55(30)26-10-34(104(157)178-93)82(78(144)59(26)125)169-84-36(16-48(121)70(136)80(84)146)106(159)172-86-50(18-163-95(148)21-3-39(112)63(129)40(113)4-21)166-108(161)92-89(86)174-100(153)29-13-45(118)66(132)72(138)53(29)24-8-32(103(156)177-92)61(127)76(142)57(24)123/h1-16,49-51,85-93,107-146,160-161H,17-19H2/t49-,50-,51-,85-,86-,87-,88+,89+,90+,91-,92-,93-,107-,108-,109+/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]9[C@H]8OC(=O)C2=CC(=C(C(=C2C2=CC(=C(C(=C2O)O)O)C(=O)O9)O)O)O)O)COC(=O)C2=CC(=C(C(=C2)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 |
| 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