Tiegusanin L
PubChem CID: 44179267
Connections displayed (default: 10).
Loading graph...
| Compound Synonyms | tiegusanin L, 1300063-42-6, KadsufolinC, Kadsufolin C, ((8R,9R,10R)-5-hydroxy-3,4,19-trimethoxy-9,10-dimethyl-15,17-dioxatetracyclo(10.7.0.02,7.014,18)nonadeca-1(19),2,4,6,12,14(18)-hexaen-8-yl) (E)-3-phenylprop-2-enoate, [(8R,9R,10R)-5-hydroxy-3,4,19-trimethoxy-9,10-dimethyl-15,17-dioxatetracyclo[10.7.0.02,7.014,18]nonadeca-1(19),2,4,6,12,14(18)-hexaen-8-yl] (E)-3-phenylprop-2-enoate, CHEMBL564434, 1156503-63-7 |
|---|---|
| Topological Polar Surface Area | 92.7 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 39.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 842.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 3.0 |
| Iupac Name | [(8R,9R,10R)-5-hydroxy-3,4,19-trimethoxy-9,10-dimethyl-15,17-dioxatetracyclo[10.7.0.02,7.014,18]nonadeca-1(19),2,4,6,12,14(18)-hexaen-8-yl] (E)-3-phenylprop-2-enoate |
| Prediction Hob | 0.0 |
| Xlogp | 6.3 |
| Molecular Formula | C31H32O8 |
| Prediction Swissadme | 0.0 |
| Inchi Key | ZUSDJUTXFWPDCB-UCZNXJLISA-N |
| Fcsp3 | 0.3225806451612903 |
| Logs | -6.165 |
| Rotatable Bond Count | 7.0 |
| Logd | 4.539 |
| Compound Name | Tiegusanin L |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 532.21 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 532.21 |
| Hydrogen Bond Acceptor Count | 8.0 |
| Molecular Weight | 532.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 3.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -7.022090261538462 |
| Inchi | InChI=1S/C31H32O8/c1-17-13-20-14-23-29(38-16-37-23)30(35-4)25(20)26-21(15-22(32)28(34-3)31(26)36-5)27(18(17)2)39-24(33)12-11-19-9-7-6-8-10-19/h6-12,14-15,17-18,27,32H,13,16H2,1-5H3/b12-11+/t17-,18-,27-/m1/s1 |
| Smiles | C[C@@H]1CC2=CC3=C(C(=C2C4=C(C(=C(C=C4[C@@H]([C@@H]1C)OC(=O)/C=C/C5=CC=CC=C5)O)OC)OC)OC)OCO3 |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Schisandra Propinqua (Plant) Rel Props:Source_db:cmaup_ingredients