[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] 2-[(2R,3aR,5R,8aR)-2-hydroxy-3,8-dimethylidene-1,2,3a,4,5,6,7,8a-octahydroazulen-5-yl]prop-2-enoate
PubChem CID: 162960333
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| Topological Polar Surface Area | 137.0 |
|---|---|
| Hydrogen Bond Donor Count | 5.0 |
| Heavy Atom Count | 29.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 688.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 9.0 |
| Iupac Name | [(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] 2-[(2R,3aR,5R,8aR)-2-hydroxy-3,8-dimethylidene-1,2,3a,4,5,6,7,8a-octahydroazulen-5-yl]prop-2-enoate |
| Nih Violation | True |
| Prediction Hob | 0.0 |
| Xlogp | 0.1 |
| Is Pains | False |
| Molecular Formula | C21H30O8 |
| Prediction Swissadme | 0.0 |
| Inchi Key | RWUGMEOHLZRWAS-GCEJTHEKSA-N |
| Fcsp3 | 0.6666666666666666 |
| Rotatable Bond Count | 5.0 |
| Compound Name | [(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] 2-[(2R,3aR,5R,8aR)-2-hydroxy-3,8-dimethylidene-1,2,3a,4,5,6,7,8a-octahydroazulen-5-yl]prop-2-enoate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 410.194 |
| Formal Charge | 0.0 |
| Brenk Violation | True |
| Monoisotopic Mass | 410.194 |
| Hydrogen Bond Acceptor Count | 8.0 |
| Molecular Weight | 410.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 9.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.1052706000000003 |
| Inchi | InChI=1S/C21H30O8/c1-9-4-5-12(6-14-11(3)15(23)7-13(9)14)10(2)20(27)29-21-19(26)18(25)17(24)16(8-22)28-21/h12-19,21-26H,1-8H2/t12-,13+,14+,15-,16-,17-,18+,19-,21+/m1/s1 |
| Smiles | C=C1CC[C@H](C[C@@H]2[C@H]1C[C@H](C2=C)O)C(=C)C(=O)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Dianthus Versicolor (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Hypericum Foliosum (Plant) Rel Props:Source_db:cmaup_ingredients