2-Butenoic acid, 2-methyl-, (5R,6R,7S,13aS)-5,6,7,8-tetrahydro-6-hydroxy-1,2,3,13-tetramethoxy-6,7-dimethylbenzo[3,4]cycloocta[1,2-f][1,3]benzodioxol-5-yl ester, (2Z)-
PubChem CID: 5321175
Connections displayed (default: 10).
Loading graph...
| Compound Synonyms | Schisantherin C, Arisanschinin L, 2-Butenoic acid, 2-methyl-, (5R,6R,7S,13aS)-5,6,7,8-tetrahydro-6-hydroxy-1,2,3,13-tetramethoxy-6,7-dimethylbenzo[3,4]cycloocta[1,2-f][1,3]benzodioxol-5-yl ester, (2Z)-, 77881-08-4, Gomisin-B, Compound NP-025339, Schisantherin B (Standard), SCHEMBL12280312, SCHEMBL25251377, HY-N0695R, 64938-51-8, HY-N0695, AKOS040736760, CS-3661, (9-Hydroxy-3,4,5,19-tetramethoxy-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)-2-methylbut-2-enoate |
|---|---|
| Prediction Swissadme | 0.0 |
| Topological Polar Surface Area | 102.0 |
| Hydrogen Bond Donor Count | 1.0 |
| Inchi Key | BKGUPIVDQHHVMV-NTEUORMPSA-N |
| Fcsp3 | 0.4642857142857143 |
| Rotatable Bond Count | 7.0 |
| Heavy Atom Count | 37.0 |
| Compound Name | 2-Butenoic acid, 2-methyl-, (5R,6R,7S,13aS)-5,6,7,8-tetrahydro-6-hydroxy-1,2,3,13-tetramethoxy-6,7-dimethylbenzo[3,4]cycloocta[1,2-f][1,3]benzodioxol-5-yl ester, (2Z)- |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 514.22 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 514.22 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 832.0 |
| Hydrogen Bond Acceptor Count | 9.0 |
| Molecular Weight | 514.6 |
| Database Name | cmaup_ingredients;pubchem |
| Covalent Unit Count | 1.0 |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | (9-hydroxy-3,4,5,19-tetramethoxy-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)-2-methylbut-2-enoate |
| Total Atom Stereocenter Count | 3.0 |
| Total Bond Stereocenter Count | 1.0 |
| Prediction Hob | 0.0 |
| Esol | -5.681140200000002 |
| Inchi | InChI=1S/C28H34O9/c1-9-14(2)27(29)37-26-17-12-18(31-5)22(32-6)25(34-8)21(17)20-16(10-15(3)28(26,4)30)11-19-23(24(20)33-7)36-13-35-19/h9,11-12,15,26,30H,10,13H2,1-8H3/b14-9+ |
| Smiles | C/C=C(\C)/C(=O)OC1C2=CC(=C(C(=C2C3=C(C4=C(C=C3CC(C1(C)O)C)OCO4)OC)OC)OC)OC |
| Xlogp | 4.6 |
| Defined Bond Stereocenter Count | 1.0 |
| Molecular Formula | C28H34O9 |
- 1. Outgoing r'ship
FOUND_INto/from Schisandra Chinensis (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Schisandra Sphenanthera (Plant) Rel Props:Source_db:cmaup_ingredients