Tokinolide B
PubChem CID: 11090206
Connections displayed (default: 10).
Loading graph...
| Compound Synonyms | Tokinolide B, 112966-16-2, (1S,2Z,7R,8R,9S)-2-butylidene-8-propylspiro[3-oxatricyclo[5.2.2.01,5]undec-5-ene-9,3'-4,5-dihydro-2-benzofuran]-1',4-dione, TokinolideB, (1S,2Z,7R,8R,9S)-2-butylidene-8-propylspiro(3-oxatricyclo(5.2.2.01,5)undec-5-ene-9,3'-4,5-dihydro-2-benzofuran)-1',4-dione, SCHEMBL4215566, DTXSID401318006, HY-N1145, MEA96616, AKOS037515200, DA-58644, MS-26229, CS-0016436 |
|---|---|
| Topological Polar Surface Area | 52.6 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 28.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 873.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 4.0 |
| Iupac Name | (1S,2Z,7R,8R,9S)-2-butylidene-8-propylspiro[3-oxatricyclo[5.2.2.01,5]undec-5-ene-9,3'-4,5-dihydro-2-benzofuran]-1',4-dione |
| Prediction Hob | 1.0 |
| Xlogp | 4.8 |
| Molecular Formula | C24H28O4 |
| Prediction Swissadme | 1.0 |
| Inchi Key | DZMFTLLDUYBHLI-MUSNRYMWSA-N |
| Fcsp3 | 0.5833333333333334 |
| Logs | -6.146 |
| Rotatable Bond Count | 4.0 |
| Logd | 4.96 |
| Compound Name | Tokinolide B |
| 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 | -4.9905008 |
| Inchi | InChI=1S/C24H28O4/c1-3-5-11-20-23-13-12-15(14-19(23)22(26)27-20)17(8-4-2)24(23)18-10-7-6-9-16(18)21(25)28-24/h6,9,11,14-15,17H,3-5,7-8,10,12-13H2,1-2H3/b20-11-/t15-,17-,23+,24+/m1/s1 |
| Smiles | CCC/C=C\1/[C@]23CC[C@H](C=C2C(=O)O1)[C@H]([C@]34C5=C(C=CCC5)C(=O)O4)CCC |
| Nring | 6.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Angelica Acutiloba (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Angelica Gigas (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Angelica Sinensis (Plant) Rel Props:Source_db:cmaup_ingredients - 4. Outgoing r'ship
FOUND_INto/from Cnidium Officinale (Plant) Rel Props:Source_db:cmaup_ingredients - 5. Outgoing r'ship
FOUND_INto/from Ligusticum Sinense (Plant) Rel Props:Source_db:cmaup_ingredients