[(2S,3R,4S,5R,6R)-2,4,5-tris[(3,4,5-trihydroxybenzoyl)oxy]-6-[(3,4,5-trihydroxybenzoyl)oxymethyl]oxan-3-yl] 2-[[(1S,19R,21S,22R,23R)-6,7,8,11,13,22,23-heptahydroxy-3,16-dioxo-21-(3,4,5-trihydroxybenzoyl)oxy-2,17,20-trioxatetracyclo[17.3.1.04,9.010,15]tricosa-4,6,8,10,12,14-hexaen-12-yl]oxy]-3,4,5-trihydroxybenzoate
PubChem CID: 162842347
Connections displayed (default: 10).
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| Topological Polar Surface Area | 744.0 |
|---|---|
| Hydrogen Bond Donor Count | 25.0 |
| Heavy Atom Count | 112.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 3240.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 10.0 |
| 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-[[(1S,19R,21S,22R,23R)-6,7,8,11,13,22,23-heptahydroxy-3,16-dioxo-21-(3,4,5-trihydroxybenzoyl)oxy-2,17,20-trioxatetracyclo[17.3.1.04,9.010,15]tricosa-4,6,8,10,12,14-hexaen-12-yl]oxy]-3,4,5-trihydroxybenzoate |
| Prediction Hob | 0.0 |
| Xlogp | 2.7 |
| Molecular Formula | C68H52O44 |
| Prediction Swissadme | 0.0 |
| Inchi Key | LCYCFZPQPQLORC-YUHAIENSSA-N |
| Fcsp3 | 0.1764705882352941 |
| Logs | -2.513 |
| Rotatable Bond Count | 21.0 |
| Logd | 1.409 |
| 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-[[(1S,19R,21S,22R,23R)-6,7,8,11,13,22,23-heptahydroxy-3,16-dioxo-21-(3,4,5-trihydroxybenzoyl)oxy-2,17,20-trioxatetracyclo[17.3.1.04,9.010,15]tricosa-4,6,8,10,12,14-hexaen-12-yl]oxy]-3,4,5-trihydroxybenzoate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 1572.18 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 1572.18 |
| Hydrogen Bond Acceptor Count | 44.0 |
| Molecular Weight | 1573.1 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 10.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -10.238086857142862 |
| Inchi | InChI=1S/C68H52O44/c69-24-1-16(2-25(70)41(24)82)59(94)102-15-38-55(107-60(95)17-3-26(71)42(83)27(72)4-17)57(109-61(96)18-5-28(73)43(84)29(74)6-18)58(68(105-38)112-63(98)20-9-32(77)45(86)33(78)10-20)110-66(101)23-13-35(80)47(88)51(92)53(23)106-54-36(81)12-21-40(50(54)91)39-22(11-34(79)46(87)49(39)90)65(100)108-56-48(89)37(14-103-64(21)99)104-67(52(56)93)111-62(97)19-7-30(75)44(85)31(76)8-19/h1-13,37-38,48,52,55-58,67-93H,14-15H2/t37-,38-,48-,52-,55-,56+,57+,58-,67+,68+/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)O)OC(=O)C4=CC(=C(C(=C4C5=C(C(=C(C=C5C(=O)O1)O)OC6=C(C(=C(C=C6C(=O)O[C@@H]7[C@H]([C@@H]([C@H](O[C@H]7OC(=O)C8=CC(=C(C(=C8)O)O)O)COC(=O)C9=CC(=C(C(=C9)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 | 11.0 |
| 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 Zanthoxylum Americanum (Plant) Rel Props:Source_db:cmaup_ingredients