Kadsulignan F
PubChem CID: 44445504
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| Compound Synonyms | Kadsulignan F, 142674-81-5, KadsulignanF, CHEMBL401316 |
|---|---|
| Topological Polar Surface Area | 136.0 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 40.0 |
| 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)-12-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-15-yl] (Z)-2-methylbut-2-enoate |
| Nih Violation | False |
| Prediction Hob | 0.0 |
| Xlogp | 2.3 |
| Is Pains | False |
| Molecular Formula | C29H32O11 |
| Prediction Swissadme | 0.0 |
| Inchi Key | LXUHSPACKMGZQS-HOIDTGBZSA-N |
| Fcsp3 | 0.4827586206896552 |
| Rotatable Bond Count | 7.0 |
| Compound Name | Kadsulignan F |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 556.194 |
| Formal Charge | 0.0 |
| Brenk Violation | True |
| Monoisotopic Mass | 556.194 |
| Hydrogen Bond Acceptor Count | 11.0 |
| Molecular Weight | 556.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -4.401296800000002 |
| Inchi | InChI=1S/C29H32O11/c1-8-13(2)27(32)40-25-17-10-18(31)22(34-6)26(35-7)29(17)11-36-24-20(29)16(9-19-23(24)38-12-37-19)21(39-15(4)30)14(3)28(25,5)33/h8-10,14,21,25,33H,11-12H2,1-7H3/b13-8-/t14-,21+,25-,28-,29-/m0/s1 |
| Smiles | C/C=C(/C)\C(=O)O[C@H]1C2=CC(=O)C(=C([C@@]23COC4=C3C(=CC5=C4OCO5)[C@@H]([C@@H]([C@]1(C)O)C)OC(=O)C)OC)OC |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Kadsura Coccinea (Plant) Rel Props:Source_db:cmaup_ingredients