3,4,5-trihydroxy-2-[[(10R,11S,12R,13S,15R)-3,4,5,22,23-pentahydroxy-8,18-dioxo-11,12-bis[(3,4,5-trihydroxybenzoyl)oxy]-13-[3,4,5-trihydroxy-2-[[(10R,11S,12R,13S,15R)-3,4,5,22,23-pentahydroxy-8,18-dioxo-11,12,13-tris[(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-21-yl]oxy]benzoyl]oxy-9,14,17-trioxatetracyclo[17.4.0.02,7.010,15]tricosa-1(23),2,4,6,19,21-hexaen-21-yl]oxy]benzoic acid
PubChem CID: 162938990
Connections displayed (default: 10).
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| Topological Polar Surface Area | 964.0 |
|---|---|
| Hydrogen Bond Donor Count | 32.0 |
| Heavy Atom Count | 146.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 4550.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 10.0 |
| Iupac Name | 3,4,5-trihydroxy-2-[[(10R,11S,12R,13S,15R)-3,4,5,22,23-pentahydroxy-8,18-dioxo-11,12-bis[(3,4,5-trihydroxybenzoyl)oxy]-13-[3,4,5-trihydroxy-2-[[(10R,11S,12R,13S,15R)-3,4,5,22,23-pentahydroxy-8,18-dioxo-11,12,13-tris[(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-21-yl]oxy]benzoyl]oxy-9,14,17-trioxatetracyclo[17.4.0.02,7.010,15]tricosa-1(23),2,4,6,19,21-hexaen-21-yl]oxy]benzoic acid |
| Prediction Hob | 0.0 |
| Xlogp | 4.0 |
| Molecular Formula | C89H62O57 |
| Prediction Swissadme | 0.0 |
| Inchi Key | LFNFRQJSSHNROF-CAYKLZMMSA-N |
| Fcsp3 | 0.1348314606741573 |
| Logs | -2.586 |
| Rotatable Bond Count | 23.0 |
| Logd | 1.835 |
| Compound Name | 3,4,5-trihydroxy-2-[[(10R,11S,12R,13S,15R)-3,4,5,22,23-pentahydroxy-8,18-dioxo-11,12-bis[(3,4,5-trihydroxybenzoyl)oxy]-13-[3,4,5-trihydroxy-2-[[(10R,11S,12R,13S,15R)-3,4,5,22,23-pentahydroxy-8,18-dioxo-11,12,13-tris[(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-21-yl]oxy]benzoyl]oxy-9,14,17-trioxatetracyclo[17.4.0.02,7.010,15]tricosa-1(23),2,4,6,19,21-hexaen-21-yl]oxy]benzoic acid |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 2042.2 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 2042.2 |
| Hydrogen Bond Acceptor Count | 57.0 |
| Molecular Weight | 2043.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 10.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -14.54501214794521 |
| Inchi | InChI=1S/C89H62O57/c90-30-1-19(2-31(91)52(30)104)78(123)141-73-71-46(137-88(145-82(127)23-9-38(98)56(108)39(99)10-23)75(73)143-80(125)21-5-34(94)54(106)35(95)6-21)17-133-84(129)27-16-45(62(114)66(118)51(27)49-25(85(130)139-71)12-41(101)58(110)64(49)116)136-70-29(14-43(103)60(112)68(70)120)87(132)146-89-76(144-81(126)22-7-36(96)55(107)37(97)8-22)74(142-79(124)20-3-32(92)53(105)33(93)4-20)72-47(138-89)18-134-83(128)26-15-44(135-69-28(77(121)122)13-42(102)59(111)67(69)119)61(113)65(117)50(26)48-24(86(131)140-72)11-40(100)57(109)63(48)115/h1-16,46-47,71-76,88-120H,17-18H2,(H,121,122)/t46-,47-,71-,72-,73+,74+,75-,76-,88+,89+/m1/s1 |
| Smiles | C1[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)OC(=O)C3=CC(=C(C(=C3)O)O)O)OC(=O)C4=CC(=C(C(=C4)O)O)O)OC(=O)C5=CC(=C(C(=C5)O)O)O)OC(=O)C6=CC(=C(C(=C6C7=C(C(=C(C=C7C(=O)O1)OC8=C(C(=C(C=C8C(=O)O[C@H]9[C@@H]([C@H]([C@H]1[C@H](O9)COC(=O)C2=CC(=C(C(=C2C2=C(C(=C(C=C2C(=O)O1)O)O)O)O)O)OC1=C(C(=C(C=C1C(=O)O)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)O)O |
| Nring | 15.0 |
| 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 Plectranthus Fruticosus (Plant) Rel Props:Source_db:cmaup_ingredients - 7. Outgoing r'ship
FOUND_INto/from Trilisa Odoratissima (Plant) Rel Props:Source_db:cmaup_ingredients - 8. Outgoing r'ship
FOUND_INto/from Zanthoxylum Americanum (Plant) Rel Props:Source_db:cmaup_ingredients