[(2S,3R,4S,5R,6R)-2,4,5-tris[(3,4,5-trihydroxybenzoyl)oxy]-6-[(3,4,5-trihydroxybenzoyl)oxymethyl]oxan-3-yl] 2-[[(4R,5S,7R,25S,26R,30S,31R)-31-(1,1-dihydroxy-2-oxobut-3-enyl)-14,15,18,19,20,31,34,35-octahydroxy-2,10,23,28-tetraoxo-5-(3,4,5-trihydroxybenzoyl)oxy-3,6,9,24,27,32-hexaoxaheptacyclo[28.6.1.04,25.07,26.011,16.017,22.033,37]heptatriaconta-1(36),11,13,15,17,19,21,33(37),34-nonaen-13-yl]oxy]-3,4,5-trihydroxybenzoate
PubChem CID: 163040511
Connections displayed (default: 10).
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| Topological Polar Surface Area | 883.0 |
|---|---|
| Hydrogen Bond Donor Count | 28.0 |
| Heavy Atom Count | 136.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 4290.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 12.0 |
| Iupac Name | [(2S,3R,4S,5R,6R)-2,4,5-tris[(3,4,5-trihydroxybenzoyl)oxy]-6-[(3,4,5-trihydroxybenzoyl)oxymethyl]oxan-3-yl] 2-[[(4R,5S,7R,25S,26R,30S,31R)-31-(1,1-dihydroxy-2-oxobut-3-enyl)-14,15,18,19,20,31,34,35-octahydroxy-2,10,23,28-tetraoxo-5-(3,4,5-trihydroxybenzoyl)oxy-3,6,9,24,27,32-hexaoxaheptacyclo[28.6.1.04,25.07,26.011,16.017,22.033,37]heptatriaconta-1(36),11,13,15,17,19,21,33(37),34-nonaen-13-yl]oxy]-3,4,5-trihydroxybenzoate |
| Prediction Hob | 0.0 |
| Xlogp | 3.1 |
| Molecular Formula | C83H62O53 |
| Prediction Swissadme | 0.0 |
| Inchi Key | FTNAKGQDYHTLFM-MJTUEYHVSA-N |
| Fcsp3 | 0.1927710843373494 |
| Logs | -0.506 |
| Rotatable Bond Count | 24.0 |
| Logd | 0.746 |
| Compound Name | [(2S,3R,4S,5R,6R)-2,4,5-tris[(3,4,5-trihydroxybenzoyl)oxy]-6-[(3,4,5-trihydroxybenzoyl)oxymethyl]oxan-3-yl] 2-[[(4R,5S,7R,25S,26R,30S,31R)-31-(1,1-dihydroxy-2-oxobut-3-enyl)-14,15,18,19,20,31,34,35-octahydroxy-2,10,23,28-tetraoxo-5-(3,4,5-trihydroxybenzoyl)oxy-3,6,9,24,27,32-hexaoxaheptacyclo[28.6.1.04,25.07,26.011,16.017,22.033,37]heptatriaconta-1(36),11,13,15,17,19,21,33(37),34-nonaen-13-yl]oxy]-3,4,5-trihydroxybenzoate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 1906.22 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 1906.22 |
| Hydrogen Bond Acceptor Count | 53.0 |
| Molecular Weight | 1907.3 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 12.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -12.328430729411771 |
| Inchi | InChI=1S/C83H62O53/c1-2-46(97)82(120,121)83(122)29-17-47(98)128-64-44-19-124-76(116)27-16-43(59(107)61(109)50(27)49-26(14-40(94)56(104)60(49)108)78(118)131-67(64)69(132-77(117)25-13-42(96)58(106)66(136-83)48(25)29)80(126-44)134-74(114)23-9-36(90)54(102)37(91)10-23)125-63-28(15-41(95)57(105)62(63)110)79(119)133-70-68(130-73(113)22-7-34(88)53(101)35(89)8-22)65(129-72(112)21-5-32(86)52(100)33(87)6-21)45(18-123-71(111)20-3-30(84)51(99)31(85)4-20)127-81(70)135-75(115)24-11-38(92)55(103)39(93)12-24/h2-16,29,44-45,64-65,67-70,80-81,84-96,99-110,120-122H,1,17-19H2/t29-,44+,45+,64+,65+,67-,68-,69+,70+,80-,81-,83+/m0/s1 |
| Smiles | C=CC(=O)C([C@]1([C@H]2CC(=O)O[C@@H]3[C@H]4COC(=O)C5=CC(=C(C(=C5C6=C(C(=C(C=C6C(=O)O[C@@H]3[C@H]([C@@H](O4)OC(=O)C7=CC(=C(C(=C7)O)O)O)OC(=O)C8=CC(=C(C(=C28)O1)O)O)O)O)O)O)O)OC9=C(C(=C(C=C9C(=O)O[C@@H]1[C@H]([C@@H]([C@H](O[C@H]1OC(=O)C1=CC(=C(C(=C1)O)O)O)COC(=O)C1=CC(=C(C(=C1)O)O)O)OC(=O)C1=CC(=C(C(=C1)O)O)O)OC(=O)C1=CC(=C(C(=C1)O)O)O)O)O)O)O)(O)O |
| Nring | 14.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Argusia Argentea (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Bupleurum Chinense (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Carya Tonkinensis (Plant) Rel Props:Source_db:cmaup_ingredients - 4. Outgoing r'ship
FOUND_INto/from Holocarpha Obconica (Plant) Rel Props:Source_db:cmaup_ingredients - 5. Outgoing r'ship
FOUND_INto/from Leonurus Sibiricus (Plant) Rel Props:Source_db:cmaup_ingredients - 6. Outgoing r'ship
FOUND_INto/from Plantago Indica (Plant) Rel Props:Source_db:cmaup_ingredients - 7. Outgoing r'ship
FOUND_INto/from Plectranthus Fruticosus (Plant) Rel Props:Source_db:cmaup_ingredients - 8. Outgoing r'ship
FOUND_INto/from Trilisa Odoratissima (Plant) Rel Props:Source_db:cmaup_ingredients - 9. Outgoing r'ship
FOUND_INto/from Zanthoxylum Americanum (Plant) Rel Props:Source_db:cmaup_ingredients