[(11R,13R,14R,15S,16R,33R,35R,36R,37S,38R)-4,5,6,14,21,22,26,27,28,36,43,44-dodecahydroxy-13,35-bis(hydroxymethyl)-9,18,31,40-tetraoxo-37-(3,4,5-trihydroxybenzoyl)oxy-2,10,12,17,24,32,34,39-octaoxaheptacyclo[39.3.1.119,23.03,8.011,16.025,30.033,38]hexatetraconta-1(45),3,5,7,19,21,23(46),25,27,29,41,43-dodecaen-15-yl] 3,4,5-trihydroxybenzoate
PubChem CID: 162896502
Connections displayed (default: 10).
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| Topological Polar Surface Area | 599.0 |
|---|---|
| Hydrogen Bond Donor Count | 20.0 |
| Heavy Atom Count | 90.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 2320.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 10.0 |
| Iupac Name | [(11R,13R,14R,15S,16R,33R,35R,36R,37S,38R)-4,5,6,14,21,22,26,27,28,36,43,44-dodecahydroxy-13,35-bis(hydroxymethyl)-9,18,31,40-tetraoxo-37-(3,4,5-trihydroxybenzoyl)oxy-2,10,12,17,24,32,34,39-octaoxaheptacyclo[39.3.1.119,23.03,8.011,16.025,30.033,38]hexatetraconta-1(45),3,5,7,19,21,23(46),25,27,29,41,43-dodecaen-15-yl] 3,4,5-trihydroxybenzoate |
| Prediction Hob | 0.0 |
| Xlogp | 1.7 |
| Molecular Formula | C54H44O36 |
| Prediction Swissadme | 0.0 |
| Inchi Key | MPSINJQUDCSRDC-UFQJYCQKSA-N |
| Fcsp3 | 0.2222222222222222 |
| Logs | -1.356 |
| Rotatable Bond Count | 8.0 |
| Logd | 0.803 |
| Compound Name | [(11R,13R,14R,15S,16R,33R,35R,36R,37S,38R)-4,5,6,14,21,22,26,27,28,36,43,44-dodecahydroxy-13,35-bis(hydroxymethyl)-9,18,31,40-tetraoxo-37-(3,4,5-trihydroxybenzoyl)oxy-2,10,12,17,24,32,34,39-octaoxaheptacyclo[39.3.1.119,23.03,8.011,16.025,30.033,38]hexatetraconta-1(45),3,5,7,19,21,23(46),25,27,29,41,43-dodecaen-15-yl] 3,4,5-trihydroxybenzoate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 1268.16 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 1268.16 |
| Hydrogen Bond Acceptor Count | 36.0 |
| Molecular Weight | 1268.9 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 10.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -8.577742000000006 |
| Inchi | InChI=1S/C54H44O36/c55-11-29-37(71)43(85-47(75)13-1-19(57)31(65)20(58)2-13)45-53(83-29)89-51(79)17-9-25(63)35(69)39(73)41(17)82-28-8-16(6-24(62)34(28)68)50(78)88-46-44(86-48(76)14-3-21(59)32(66)22(60)4-14)38(72)30(12-56)84-54(46)90-52(80)18-10-26(64)36(70)40(74)42(18)81-27-7-15(49(77)87-45)5-23(61)33(27)67/h1-10,29-30,37-38,43-46,53-74H,11-12H2/t29-,30-,37-,38-,43+,44+,45-,46-,53-,54-/m1/s1 |
| Smiles | C1=C2C=C(C(=C1O)O)OC3=C(C(=C(C=C3C(=O)O[C@@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)OC(=O)C5=CC(=C(C(=C5)O)O)O)OC(=O)C6=CC(=C(C(=C6)OC7=C(C(=C(C=C7C(=O)O[C@@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)OC(=O)C9=CC(=C(C(=C9)O)O)O)OC2=O)O)O)O)O)O)O)O)O |
| Nring | 9.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Alphitonia Macrocarpa (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Arisarum Vulgare (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Eucalyptus Sieberiana (Plant) Rel Props:Source_db:cmaup_ingredients - 4. Outgoing r'ship
FOUND_INto/from Glossocalyx Brevipes (Plant) Rel Props:Source_db:cmaup_ingredients - 5. Outgoing r'ship
FOUND_INto/from Glycyrrhiza Pallidiflora (Plant) Rel Props:Source_db:cmaup_ingredients - 6. Outgoing r'ship
FOUND_INto/from Helianthus Divaricatus (Plant) Rel Props:Source_db:cmaup_ingredients - 7. Outgoing r'ship
FOUND_INto/from Indigofera Linnaei (Plant) Rel Props:Source_db:cmaup_ingredients - 8. Outgoing r'ship
FOUND_INto/from Quercus Gilva (Plant) Rel Props:Source_db:cmaup_ingredients - 9. Outgoing r'ship
FOUND_INto/from Reaumuria Mucronata (Plant) Rel Props:Source_db:cmaup_ingredients - 10. Outgoing r'ship
FOUND_INto/from Syringa Vulgaris (Plant) Rel Props:Source_db:cmaup_ingredients