(1S,4R,5R,11R,12R,15R,16R,22S)-4,15-bis(3,5-dihydroxyphenyl)-5,11,16,22-tetrakis(4-hydroxyphenyl)-6,17-dioxahexacyclo[10.9.1.02,10.03,7.013,21.014,18]docosa-2(10),3(7),8,13(21),14(18),19-hexaene-9,20-diol
PubChem CID: 101053432
Connections displayed (default: 10).
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| Prediction Swissadme | 0.0 |
|---|---|
| Topological Polar Surface Area | 221.0 |
| Hydrogen Bond Donor Count | 10.0 |
| Inchi Key | DTAYOOZOCCYGJM-FCMAYUGISA-N |
| Fcsp3 | 0.1428571428571428 |
| Rotatable Bond Count | 6.0 |
| Heavy Atom Count | 68.0 |
| Compound Name | (1S,4R,5R,11R,12R,15R,16R,22S)-4,15-bis(3,5-dihydroxyphenyl)-5,11,16,22-tetrakis(4-hydroxyphenyl)-6,17-dioxahexacyclo[10.9.1.02,10.03,7.013,21.014,18]docosa-2(10),3(7),8,13(21),14(18),19-hexaene-9,20-diol |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 906.268 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 906.268 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1680.0 |
| Hydrogen Bond Acceptor Count | 12.0 |
| Molecular Weight | 906.9 |
| Database Name | cmaup_ingredients;pubchem |
| Covalent Unit Count | 1.0 |
| Defined Atom Stereocenter Count | 8.0 |
| Iupac Name | (1S,4R,5R,11R,12R,15R,16R,22S)-4,15-bis(3,5-dihydroxyphenyl)-5,11,16,22-tetrakis(4-hydroxyphenyl)-6,17-dioxahexacyclo[10.9.1.02,10.03,7.013,21.014,18]docosa-2(10),3(7),8,13(21),14(18),19-hexaene-9,20-diol |
| Total Atom Stereocenter Count | 8.0 |
| Total Bond Stereocenter Count | 0.0 |
| Prediction Hob | 0.0 |
| Esol | -11.33498094117647 |
| Inchi | InChI=1S/C56H42O12/c57-31-9-1-25(2-10-31)43-47-39(65)23-41-49(45(29-17-35(61)21-36(62)18-29)55(67-41)27-5-13-33(59)14-6-27)53(47)52-44(26-3-11-32(58)12-4-26)51(43)54-48(52)40(66)24-42-50(54)46(30-19-37(63)22-38(64)20-30)56(68-42)28-7-15-34(60)16-8-28/h1-24,43-46,51-52,55-66H/t43-,44+,45-,46-,51+,52-,55+,56+/m1/s1 |
| Smiles | C1=CC(=CC=C1[C@H]2[C@@H]3[C@@H](C4=C([C@H]2C5=C3C6=C(C=C5O)O[C@H]([C@@H]6C7=CC(=CC(=C7)O)O)C8=CC=C(C=C8)O)C9=C(C=C4O)O[C@H]([C@@H]9C1=CC(=CC(=C1)O)O)C1=CC=C(C=C1)O)C1=CC=C(C=C1)O)O |
| Xlogp | 9.1 |
| Defined Bond Stereocenter Count | 0.0 |
| Molecular Formula | C56H42O12 |
- 1. Outgoing r'ship
FOUND_INto/from Cinnamosma Macrocarpa (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Curcuma Xanthorrhiza (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Eupatorium Glutinosum (Plant) Rel Props:Source_db:cmaup_ingredients - 4. Outgoing r'ship
FOUND_INto/from Heliotropium Hirsutum (Plant) Rel Props:Source_db:cmaup_ingredients - 5. Outgoing r'ship
FOUND_INto/from Leucosceptrum Canum (Plant) Rel Props:Source_db:cmaup_ingredients - 6. Outgoing r'ship
FOUND_INto/from Maytenus Imbricata (Plant) Rel Props:Source_db:cmaup_ingredients - 7. Outgoing r'ship
FOUND_INto/from Piper Caninum (Plant) Rel Props:Source_db:cmaup_ingredients - 8. Outgoing r'ship
FOUND_INto/from Polyalthia Evecta (Plant) Rel Props:Source_db:cmaup_ingredients - 9. Outgoing r'ship
FOUND_INto/from Senecio Toluccanus (Plant) Rel Props:Source_db:cmaup_ingredients - 10. Outgoing r'ship
FOUND_INto/from Sideritis Chamaedryfolia (Plant) Rel Props:Source_db:cmaup_ingredients - 11. Outgoing r'ship
FOUND_INto/from Vatica Rassak (Plant) Rel Props:Source_db:cmaup_ingredients