Kadsuralignan J
PubChem CID: 24762750
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| Compound Synonyms | kadsuralignan J, ((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) 2-methylbutanoate, [(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] 2-methylbutanoate, CHEMBL428232 |
|---|---|
| Topological Polar Surface Area | 92.7 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 35.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 717.0 |
| 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] 2-methylbutanoate |
| Prediction Hob | 1.0 |
| Xlogp | 5.2 |
| Molecular Formula | C27H34O8 |
| Prediction Swissadme | 0.0 |
| Inchi Key | RMXHLDWUDHWRRF-HCARGWMASA-N |
| Fcsp3 | 0.5185185185185185 |
| Logs | -6.74 |
| Rotatable Bond Count | 7.0 |
| Logd | 4.332 |
| Compound Name | Kadsuralignan J |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 486.225 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 486.225 |
| Hydrogen Bond Acceptor Count | 8.0 |
| Molecular Weight | 486.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 4.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -5.924392485714288 |
| Inchi | InChI=1S/C27H34O8/c1-8-13(2)27(29)35-26-20-16(10-18(30-5)23(26)31-6)9-14(3)15(4)22(28)17-11-19-24(34-12-33-19)25(32-7)21(17)20/h10-11,13-15,22,28H,8-9,12H2,1-7H3/t13?,14-,15-,22-/m1/s1 |
| Smiles | CCC(C)C(=O)OC1=C2C(=CC(=C1OC)OC)C[C@H]([C@H]([C@H](C3=CC4=C(C(=C32)OC)OCO4)O)C)C |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Kadsura Coccinea (Plant) Rel Props:Source_db:cmaup_ingredients