[(11R,13R,14R,15S,23R)-3,4,5,14,19,20,21,23-octahydroxy-8,17-dioxo-9,12,16-trioxatetracyclo[16.3.1.111,15.02,7]tricosa-1(22),2,4,6,18,20-hexaen-13-yl] 3,4,5-trihydroxybenzoate
PubChem CID: 162972425
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 | 1090.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | [(11R,13R,14R,15S,23R)-3,4,5,14,19,20,21,23-octahydroxy-8,17-dioxo-9,12,16-trioxatetracyclo[16.3.1.111,15.02,7]tricosa-1(22),2,4,6,18,20-hexaen-13-yl] 3,4,5-trihydroxybenzoate |
| Prediction Hob | 0.0 |
| Xlogp | 0.1 |
| Molecular Formula | C27H22O18 |
| Prediction Swissadme | 0.0 |
| Inchi Key | WUVWCJIFVJNNKM-LNBIJUBGSA-N |
| Fcsp3 | 0.2222222222222222 |
| Logs | -1.885 |
| Rotatable Bond Count | 3.0 |
| Logd | 0.335 |
| Compound Name | [(11R,13R,14R,15S,23R)-3,4,5,14,19,20,21,23-octahydroxy-8,17-dioxo-9,12,16-trioxatetracyclo[16.3.1.111,15.02,7]tricosa-1(22),2,4,6,18,20-hexaen-13-yl] 3,4,5-trihydroxybenzoate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 634.081 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 634.081 |
| Hydrogen Bond Acceptor Count | 18.0 |
| Molecular Weight | 634.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.9157210000000044 |
| Inchi | InChI=1S/C27H22O18/c28-10-1-6(2-11(29)17(10)33)24(39)45-27-22(38)23-19(35)13(43-27)5-42-25(40)8-4-12(30)18(34)20(36)14(8)7-3-9(26(41)44-23)16(32)21(37)15(7)31/h1-4,13,19,22-23,27-38H,5H2/t13-,19-,22-,23+,27-/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=C(C(=C(C(=C4)C5=C(C(=C(C=C5C(=O)O1)O)O)O)O)O)O)O |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Alchornea Cordifolia (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Amomum Daniellii (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Atalantia Wightii (Plant) Rel Props:Source_db:cmaup_ingredients - 4. Outgoing r'ship
FOUND_INto/from Balanophora Japonica (Plant) Rel Props:Source_db:cmaup_ingredients - 5. Outgoing r'ship
FOUND_INto/from Corydalis Persica (Plant) Rel Props:Source_db:cmaup_ingredients - 6. Outgoing r'ship
FOUND_INto/from Corynanthe Pachyceras (Plant) Rel Props:Source_db:cmaup_ingredients - 7. Outgoing r'ship
FOUND_INto/from Cota Tinctoria (Plant) Rel Props:Source_db:cmaup_ingredients - 8. Outgoing r'ship
FOUND_INto/from Cynoglossum Amabile (Plant) Rel Props:Source_db:cmaup_ingredients - 9. Outgoing r'ship
FOUND_INto/from Glycosmis Pseudoracemosa (Plant) Rel Props:Source_db:cmaup_ingredients - 10. Outgoing r'ship
FOUND_INto/from Inula Grantioides (Plant) Rel Props:Source_db:cmaup_ingredients - 11. Outgoing r'ship
FOUND_INto/from Juniperus Horizontalis (Plant) Rel Props:Source_db:cmaup_ingredients - 12. Outgoing r'ship
FOUND_INto/from Lathyrus Tingitanus (Plant) Rel Props:Source_db:cmaup_ingredients - 13. Outgoing r'ship
FOUND_INto/from Peucedanum Oroselinum (Plant) Rel Props:Source_db:cmaup_ingredients - 14. Outgoing r'ship
FOUND_INto/from Plectranthus Caninus (Plant) Rel Props:Source_db:cmaup_ingredients - 15. Outgoing r'ship
FOUND_INto/from Rauvolfia Salicifolia (Plant) Rel Props:Source_db:cmaup_ingredients - 16. Outgoing r'ship
FOUND_INto/from Strychnos Spinosa (Plant) Rel Props:Source_db:cmaup_ingredients - 17. Outgoing r'ship
FOUND_INto/from Tetradium Glabrifolium (Plant) Rel Props:Source_db:cmaup_ingredients