Kadsuralignan K
PubChem CID: 24762751
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| Compound Synonyms | kadsuralignan K, 960511-19-7, kadsuralignanK, ((9R,10R,11R)-11-hydroxy-4,5,19-trimethoxy-9,10-dimethyl-15,17-dioxatetracyclo(10.7.0.02,7.014,18)nonadeca-1(19),2,4,6,12,14(18)-hexaen-3-yl) benzoate, [(9R,10R,11R)-11-hydroxy-4,5,19-trimethoxy-9,10-dimethyl-15,17-dioxatetracyclo[10.7.0.02,7.014,18]nonadeca-1(19),2,4,6,12,14(18)-hexaen-3-yl] benzoate, CHEMBL250234 |
|---|---|
| Topological Polar Surface Area | 92.7 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 37.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 771.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 3.0 |
| Iupac Name | [(9R,10R,11R)-11-hydroxy-4,5,19-trimethoxy-9,10-dimethyl-15,17-dioxatetracyclo[10.7.0.02,7.014,18]nonadeca-1(19),2,4,6,12,14(18)-hexaen-3-yl] benzoate |
| Nih Violation | False |
| Prediction Hob | 1.0 |
| Xlogp | 5.5 |
| Is Pains | False |
| Molecular Formula | C29H30O8 |
| Prediction Swissadme | 0.0 |
| Inchi Key | BRYKANSBPAKIAC-DQIAKBPPSA-N |
| Fcsp3 | 0.3448275862068966 |
| Rotatable Bond Count | 6.0 |
| Compound Name | Kadsuralignan K |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 506.194 |
| Formal Charge | 0.0 |
| Brenk Violation | True |
| Monoisotopic Mass | 506.194 |
| Hydrogen Bond Acceptor Count | 8.0 |
| Molecular Weight | 506.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 3.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -6.384416200000001 |
| Inchi | InChI=1S/C29H30O8/c1-15-11-18-12-20(32-3)25(33-4)28(37-29(31)17-9-7-6-8-10-17)22(18)23-19(24(30)16(15)2)13-21-26(27(23)34-5)36-14-35-21/h6-10,12-13,15-16,24,30H,11,14H2,1-5H3/t15-,16-,24-/m1/s1 |
| Smiles | C[C@@H]1CC2=CC(=C(C(=C2C3=C(C4=C(C=C3[C@@H]([C@@H]1C)O)OCO4)OC)OC(=O)C5=CC=CC=C5)OC)OC |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Kadsura Coccinea (Plant) Rel Props:Source_db:cmaup_ingredients