(6,7,8,11,12,13,22,23-Octahydroxy-3,16-dioxo-2,17,20-trioxatetracyclo[17.3.1.04,9.010,15]tricosa-6,8,10,12-tetraen-21-yl) 3,4,5-trihydroxybenzoate
PubChem CID: 53399184
Connections displayed (default: 10).
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| Topological Polar Surface Area | 311.0 |
|---|---|
| Hydrogen Bond Donor Count | 11.0 |
| Heavy Atom Count | 45.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1380.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | (6,7,8,11,12,13,22,23-octahydroxy-3,16-dioxo-2,17,20-trioxatetracyclo[17.3.1.04,9.010,15]tricosa-6,8,10,12-tetraen-21-yl) 3,4,5-trihydroxybenzoate |
| Prediction Hob | 0.0 |
| Xlogp | -2.6 |
| Molecular Formula | C27H26O18 |
| Prediction Swissadme | 0.0 |
| Inchi Key | GCYIQTOCHJBSMY-UHFFFAOYSA-N |
| Fcsp3 | 0.3703703703703703 |
| Logs | -2.15 |
| Rotatable Bond Count | 3.0 |
| Logd | 0.094 |
| Compound Name | (6,7,8,11,12,13,22,23-Octahydroxy-3,16-dioxo-2,17,20-trioxatetracyclo[17.3.1.04,9.010,15]tricosa-6,8,10,12-tetraen-21-yl) 3,4,5-trihydroxybenzoate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 638.112 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 638.112 |
| Hydrogen Bond Acceptor Count | 18.0 |
| Molecular Weight | 638.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 7.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.054986066666672 |
| Inchi | InChI=1S/C27H26O18/c28-9-1-6(2-10(29)16(9)32)24(39)45-27-22(38)23-19(35)13(43-27)5-42-25(40)7-3-11(30)17(33)20(36)14(7)15-8(26(41)44-23)4-12(31)18(34)21(15)37/h1-2,7-8,13,19,22-23,27-38H,3-5H2 |
| Smiles | C1C2C(=C(C(=C1O)O)O)C3=C(C(=C(CC3C(=O)OC4C(C(COC2=O)OC(C4O)OC(=O)C5=CC(=C(C(=C5)O)O)O)O)O)O)O |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Aleurites Cordata (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Coriaria Japonica (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Cunonia Macrophylla (Plant) Rel Props:Source_db:cmaup_ingredients - 4. Outgoing r'ship
FOUND_INto/from Euphorbia Humifusa (Plant) Rel Props:Source_db:cmaup_ingredients - 5. Outgoing r'ship
FOUND_INto/from Phyllanthus Emblica (Plant) Rel Props:Source_db:cmaup_ingredients - 6. Outgoing r'ship
FOUND_INto/from Phyllanthus Urinaria (Plant) Rel Props:Source_db:cmaup_ingredients - 7. Outgoing r'ship
FOUND_INto/from Ricinus Communis (Plant) Rel Props:Source_db:cmaup_ingredients - 8. Outgoing r'ship
FOUND_INto/from Terminalia Chebula (Plant) Rel Props:Source_db:cmaup_ingredients - 9. Outgoing r'ship
FOUND_INto/from Triadica Sebifera (Plant) Rel Props:Source_db:cmaup_ingredients