CID 44567111
PubChem CID: 44567111
Connections displayed (default: 10).
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| Compound Synonyms | CHEMBL500981 |
|---|---|
| Topological Polar Surface Area | 233.0 |
| Hydrogen Bond Donor Count | 6.0 |
| Heavy Atom Count | 52.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1310.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 12.0 |
| Prediction Hob | 0.0 |
| Xlogp | 0.0 |
| Molecular Formula | C36H48O16 |
| Prediction Swissadme | 0.0 |
| Inchi Key | JJJGFQQALVPPLB-WNEDANHYSA-N |
| Fcsp3 | 0.7222222222222222 |
| Logs | -3.903 |
| Rotatable Bond Count | 10.0 |
| Logd | 1.324 |
| Compound Name | CID 44567111 |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 736.294 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 736.294 |
| Hydrogen Bond Acceptor Count | 16.0 |
| Molecular Weight | 736.8 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 17.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -3.80812141538462 |
| Inchi | InChI=1S/C36H48O16/c1-17-15-45-36(13-23(17)48-25(38)11-8-19-6-4-3-5-7-19)35(16-46-35)21-10-9-20(12-22(21)52-36)32(44)51-34-31(29(42)27(40)24(14-37)49-34)50-33-30(43)28(41)26(39)18(2)47-33/h3-8,11,17-18,20-24,26-31,33-34,37,39-43H,9-10,12-16H2,1-2H3/b11-8+/t17?,18-,20?,21?,22?,23?,24-,26-,27-,28+,29+,30-,31-,33+,34+,35-,36-/m1/s1 |
| Smiles | C[C@@H]1[C@H]([C@@H]([C@H]([C@@H](O1)O[C@@H]2[C@H]([C@@H]([C@H](O[C@H]2OC(=O)C3CCC4C(C3)O[C@@]5([C@@]46CO6)CC(C(CO5)C)OC(=O)/C=C/C7=CC=CC=C7)CO)O)O)O)O)O |
| Nring | 7.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Phyllanthus Acuminatus (Plant) Rel Props:Source_db:cmaup_ingredients