Riligustilide
PubChem CID: 6442656
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| Compound Synonyms | Riligustilide, 89354-45-0, (3S,3'Z,5'aR,6'S,7'aS)-3'-butylidene-6'-propylspiro[4,5-dihydro-2-benzofuran-3,7'-5,5a,6,7a-tetrahydro-4H-cyclobuta[g][2]benzofuran]-1,1'-dione, 6GB38T262B, Z-6.8',7.3'-Diligustilide, (-)-RILIGUSTILIDE, UNII-6GB38T262B, SCHEMBL6110806, CHEMBL2047346, DTXSID101337087, HY-N1350, Z-6,8,7,3-DILIGUSTILIDE, AKOS040762951, FS-8523, DA-57445, (3Z,3Z)-6,8:7,3-DILIGUSTILIDE, (3Z,3Z)-6.8,7.3-DILIGUSTILIDE, CS-0016758, REL-(-)-(1S,3Z,5AR,6S,7AS)-3-BUTYLIDENE-3,4,5,5A,6,6,7,7A-OCTAHYDRO-6-PROPYLSPIRO(CYCLOBUT(E)ISOBENZOFURAN-7(1H),1(3H)-ISOBENZOFURAN)-1,3-DIONE, SPIRO(CYCLOBUT(E)ISOBENZOFURAN-7(1H),1(3H)-ISOBENZOFURAN)-1,3-DIONE, 3-BUTYLIDENE-3,4,5,5A,6,6,7,7A-OCTAHYDRO-6-PROPYL-, (1R,3Z,5AS,6R,7AR)-REL-(-)-, SPIRO(CYCLOBUT(E)ISOBENZOFURAN-7(1H),1(3H)-ISOBENZOFURAN)-1,3-DIONE, 3-BUTYLIDENE-3,4,5,5A,6,6,7,7A-OCTAHYDRO-6-PROPYL-, (1S,3Z,5AR,6S,7AS)-REL-(-)-, SPIRO(CYCLOBUT(E)ISOBENZOFURAN-7(1H),1(3H)-ISOBENZOFURAN)-1,3-DIONE, 3-BUTYLIDENE-3,4,5,5A,6,6,7,7A-OCTAHYDRO-6-PROPYL-, (3Z,5A.ALPHA.,6.BETA.,7.BETA.,7A.ALPHA.)-(-)- |
|---|---|
| Topological Polar Surface Area | 52.6 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 28.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 871.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 4.0 |
| Iupac Name | (3S,3'Z,5'aR,6'S,7'aS)-3'-butylidene-6'-propylspiro[4,5-dihydro-2-benzofuran-3,7'-5,5a,6,7a-tetrahydro-4H-cyclobuta[g][2]benzofuran]-1,1'-dione |
| Prediction Hob | 1.0 |
| Xlogp | 4.5 |
| Molecular Formula | C24H28O4 |
| Prediction Swissadme | 1.0 |
| Inchi Key | TYSOMZQRYGBSKN-DRQJQJQISA-N |
| Fcsp3 | 0.5833333333333334 |
| Logs | -5.444 |
| Rotatable Bond Count | 4.0 |
| Logd | 5.338 |
| Compound Name | Riligustilide |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 380.199 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 380.199 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 380.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 4.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -4.744800800000001 |
| Inchi | InChI=1S/C24H28O4/c1-3-5-11-19-16-13-12-14-17(8-4-2)24(21(14)20(16)23(26)27-19)18-10-7-6-9-15(18)22(25)28-24/h6,9,11,14,17,21H,3-5,7-8,10,12-13H2,1-2H3/b19-11-/t14-,17+,21+,24-/m1/s1 |
| Smiles | CCC/C=C\1/C2=C([C@@H]3[C@H](CC2)[C@@H]([C@@]34C5=C(C=CCC5)C(=O)O4)CCC)C(=O)O1 |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Angelica Acutiloba (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Angelica Gigas (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 3. Outgoing r'ship
FOUND_INto/from Angelica Sinensis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 4. Outgoing r'ship
FOUND_INto/from Cnidium Officinale (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 5. Outgoing r'ship
FOUND_INto/from Ligusticum Jeholense (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 6. Outgoing r'ship
FOUND_INto/from Ligusticum Sinense (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 7. Outgoing r'ship
FOUND_INto/from Ligusticum Tenuissimum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all