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[(10R,11S,13R,31R,32S)-27-[5-[[(10R,11S,13R,31R,32S)-27-[5-[[(10R,11S,13R,31R,32S)-3,4,5,19,20,21,24,25,26,36,37,38-dodecahydroxy-8,16,29,34-tetraoxo-9,12,15,30,33-pentaoxaheptacyclo[33.3.1.02,7.010,32.013,31.017,22.023,28]nonatriaconta-1(39),2,4,6,17,19,21,23,25,27,35,37-dodecaen-11-yl]oxycarbonyl]-2,3-dihydroxyphenoxy]-3,4,5,19,20,21,24,25,26,36,37,38-dodecahydroxy-8,16,29,34-tetraoxo-9,12,15,30,33-pentaoxaheptacyclo[33.3.1.02,7.010,32.013,31.017,22.023,28]nonatriaconta-1(39),2,4,6,17,19,21,23(28),24,26,35,37-dodecaen-11-yl]oxycarbonyl]-2,3-dihydroxyphenoxy]-3,4,5,19,20,21,24,25,26,36,37,38-dodecahydroxy-8,16,29,34-tetraoxo-9,12,15,30,33-pentaoxaheptacyclo[33.3.1.02,7.010,32.013,31.017,22.023,28]nonatriaconta-1(39),2,4,6,17,19,21,23(28),24,26,35,37-dodecaen-11-yl] 3,4,5-trihydroxybenzoate

PubChem CID: 162818230

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Topological Polar Surface Area 1310.0
Hydrogen Bond Donor Count 43.0
Heavy Atom Count 201.0
Isotope Atom Count 0.0
Molecular Complexity 6960.0
Database Name cmaup_ingredients;pubchem
Defined Atom Stereocenter Count 15.0
Iupac Name [(10R,11S,13R,31R,32S)-27-[5-[[(10R,11S,13R,31R,32S)-27-[5-[[(10R,11S,13R,31R,32S)-3,4,5,19,20,21,24,25,26,36,37,38-dodecahydroxy-8,16,29,34-tetraoxo-9,12,15,30,33-pentaoxaheptacyclo[33.3.1.02,7.010,32.013,31.017,22.023,28]nonatriaconta-1(39),2,4,6,17,19,21,23,25,27,35,37-dodecaen-11-yl]oxycarbonyl]-2,3-dihydroxyphenoxy]-3,4,5,19,20,21,24,25,26,36,37,38-dodecahydroxy-8,16,29,34-tetraoxo-9,12,15,30,33-pentaoxaheptacyclo[33.3.1.02,7.010,32.013,31.017,22.023,28]nonatriaconta-1(39),2,4,6,17,19,21,23(28),24,26,35,37-dodecaen-11-yl]oxycarbonyl]-2,3-dihydroxyphenoxy]-3,4,5,19,20,21,24,25,26,36,37,38-dodecahydroxy-8,16,29,34-tetraoxo-9,12,15,30,33-pentaoxaheptacyclo[33.3.1.02,7.010,32.013,31.017,22.023,28]nonatriaconta-1(39),2,4,6,17,19,21,23(28),24,26,35,37-dodecaen-11-yl] 3,4,5-trihydroxybenzoate
Prediction Hob 0.0
Xlogp 6.2
Molecular Formula C123H80O78
Prediction Swissadme 0.0
Inchi Key YOEDESQNLVCUNK-PDZZWESLSA-N
Fcsp3 0.1463414634146341
Logs -2.695
Rotatable Bond Count 13.0
Logd 1.825
Compound Name [(10R,11S,13R,31R,32S)-27-[5-[[(10R,11S,13R,31R,32S)-27-[5-[[(10R,11S,13R,31R,32S)-3,4,5,19,20,21,24,25,26,36,37,38-dodecahydroxy-8,16,29,34-tetraoxo-9,12,15,30,33-pentaoxaheptacyclo[33.3.1.02,7.010,32.013,31.017,22.023,28]nonatriaconta-1(39),2,4,6,17,19,21,23,25,27,35,37-dodecaen-11-yl]oxycarbonyl]-2,3-dihydroxyphenoxy]-3,4,5,19,20,21,24,25,26,36,37,38-dodecahydroxy-8,16,29,34-tetraoxo-9,12,15,30,33-pentaoxaheptacyclo[33.3.1.02,7.010,32.013,31.017,22.023,28]nonatriaconta-1(39),2,4,6,17,19,21,23(28),24,26,35,37-dodecaen-11-yl]oxycarbonyl]-2,3-dihydroxyphenoxy]-3,4,5,19,20,21,24,25,26,36,37,38-dodecahydroxy-8,16,29,34-tetraoxo-9,12,15,30,33-pentaoxaheptacyclo[33.3.1.02,7.010,32.013,31.017,22.023,28]nonatriaconta-1(39),2,4,6,17,19,21,23(28),24,26,35,37-dodecaen-11-yl] 3,4,5-trihydroxybenzoate
Prediction Hob Swissadme 0.0
Exact Mass 2805.23
Formal Charge 0.0
Monoisotopic Mass 2804.23
Hydrogen Bond Acceptor Count 78.0
Molecular Weight 2805.9
Covalent Unit Count 1.0
Total Atom Stereocenter Count 15.0
Total Bond Stereocenter Count 0.0
Esol -20.641216283582036
Inchi InChI=1S/C123H80O78/c124-36-1-20(2-37(125)69(36)141)106(167)199-121-104-101(194-117(178)34-8-24(64(136)89(161)67(34)139)53-27(113(174)197-104)11-41(129)73(145)80(53)152)96-50(188-121)18-183-110(171)30-14-44(132)77(149)84(156)57(30)59-61(119(180)191-96)98(93(165)91(163)86(59)158)186-48-6-22(4-39(127)71(48)143)108(169)201-123-105-102(195-118(179)35-9-25(65(137)90(162)68(35)140)54-28(114(175)198-105)12-42(130)74(146)81(54)153)97-51(189-123)19-184-111(172)31-15-45(133)78(150)85(157)58(31)60-62(120(181)192-97)99(94(166)92(164)87(60)159)185-47-5-21(3-38(126)70(47)142)107(168)200-122-103-100(193-116(177)33-7-23(63(135)88(160)66(33)138)52-26(112(173)196-103)10-40(128)72(144)79(52)151)95-49(187-122)17-182-109(170)29-13-43(131)75(147)82(154)55(29)56-32(115(176)190-95)16-46(134)76(148)83(56)155/h1-16,49-51,95-97,100-105,121-166H,17-19H2/t49-,50-,51-,95-,96-,97-,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)OC5=C(C(=C(C6=C5C(=O)O[C@@H]7[C@@H](COC(=O)C8=CC(=C(C(=C86)O)O)O)O[C@H]([C@H]9[C@H]7OC(=O)C2=C(C(=C(C(=C2)C2=C(C(=C(C=C2C(=O)O9)O)O)O)O)O)O)OC(=O)C2=CC(=C(C(=C2)OC2=C(C(=C(C4=C2C(=O)O[C@@H]2[C@@H](COC(=O)C5=CC(=C(C(=C54)O)O)O)O[C@H]([C@H]4[C@H]2OC(=O)C2=C(C(=C(C(=C2)C2=C(C(=C(C=C2C(=O)O4)O)O)O)O)O)O)OC(=O)C2=CC(=C(C(=C2)O)O)O)O)O)O)O)O)O)O)O)O)O)OC(=O)C2=CC(=C(C(=C2C2=CC(=C(C(=C2O)O)O)C(=O)O3)O)O)O)OC(=O)C2=CC(=C(C(=C2C2=C(C(=C(C=C2C(=O)O1)O)O)O)O)O)O
Nring 24.0
Defined Bond Stereocenter Count 0.0

  • 1. Outgoing r'ship FOUND_IN to/from Allium Rosenorum (Plant) Rel Props:Source_db:cmaup_ingredients
  • 2. Outgoing r'ship FOUND_IN to/from Angelica Pubescens (Plant) Rel Props:Source_db:cmaup_ingredients
  • 3. Outgoing r'ship FOUND_IN to/from Atractylodes Macrocephala (Plant) Rel Props:Source_db:cmaup_ingredients
  • 4. Outgoing r'ship FOUND_IN to/from Echium Pininana (Plant) Rel Props:Source_db:cmaup_ingredients
  • 5. Outgoing r'ship FOUND_IN to/from Haloxylon Persicum (Plant) Rel Props:Source_db:cmaup_ingredients
  • 6. Outgoing r'ship FOUND_IN to/from Miliusa Sinensis (Plant) Rel Props:Source_db:cmaup_ingredients
  • 7. Outgoing r'ship FOUND_IN to/from Rubus Adenotrichos (Plant) Rel Props:Source_db:cmaup_ingredients
  • 8. Outgoing r'ship FOUND_IN to/from Rubus Glaucus (Plant) Rel Props:Source_db:cmaup_ingredients
  • 9. Outgoing r'ship FOUND_IN to/from Vernonia Steetziana (Plant) Rel Props:Source_db:cmaup_ingredients
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