Kadsulignan E
PubChem CID: 44445503
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| Compound Synonyms | Kadsulignan E, 142674-80-4, KadsulignanE, kadsuralignan E, CHEMBL400928 |
|---|---|
| Topological Polar Surface Area | 136.0 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 42.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1190.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | [(1S,12R,13S,14S,15S)-15-acetyloxy-14-hydroxy-19,20-dimethoxy-13,14-dimethyl-18-oxo-3,6,8-trioxapentacyclo[9.9.1.01,16.04,21.05,9]henicosa-4(21),5(9),10,16,19-pentaen-12-yl] benzoate |
| Nih Violation | False |
| Prediction Hob | 0.0 |
| Xlogp | 2.8 |
| Is Pains | False |
| Molecular Formula | C31H30O11 |
| Prediction Swissadme | 0.0 |
| Inchi Key | QBXDGQPGIRDVGF-VNFVRAFGSA-N |
| Fcsp3 | 0.3870967741935484 |
| Rotatable Bond Count | 7.0 |
| Compound Name | Kadsulignan E |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 578.179 |
| Formal Charge | 0.0 |
| Brenk Violation | False |
| Monoisotopic Mass | 578.179 |
| Hydrogen Bond Acceptor Count | 11.0 |
| Molecular Weight | 578.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.927962571428575 |
| Inchi | InChI=1S/C31H30O11/c1-15-23(42-29(34)17-9-7-6-8-10-17)18-11-21-25(40-14-39-21)26-22(18)31(13-38-26)19(27(30(15,3)35)41-16(2)32)12-20(33)24(36-4)28(31)37-5/h6-12,15,23,27,35H,13-14H2,1-5H3/t15-,23+,27-,30-,31-/m0/s1 |
| Smiles | C[C@H]1[C@H](C2=CC3=C(C4=C2[C@]5(CO4)C(=CC(=O)C(=C5OC)OC)[C@@H]([C@@]1(C)O)OC(=O)C)OCO3)OC(=O)C6=CC=CC=C6 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Helenium Autumnale (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Kadsura Coccinea (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Kadsura Peltigera (Plant) Rel Props:Source_db:cmaup_ingredients