(3S,3aS,4S,6aR,8S,9aR,9bR)-3,4,8-trihydroxy-6,9-dimethylidene-3a,4,5,6a,7,8,9a,9b-octahydro-3H-azuleno[4,5-b]furan-2-one
PubChem CID: 162860439
Connections displayed (default: 10).
Loading graph...
| Topological Polar Surface Area | 87.0 |
|---|---|
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 19.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 457.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 7.0 |
| Iupac Name | (3S,3aS,4S,6aR,8S,9aR,9bR)-3,4,8-trihydroxy-6,9-dimethylidene-3a,4,5,6a,7,8,9a,9b-octahydro-3H-azuleno[4,5-b]furan-2-one |
| Prediction Hob | 1.0 |
| Xlogp | -0.7 |
| Molecular Formula | C14H18O5 |
| Prediction Swissadme | 0.0 |
| Inchi Key | NYXDADJWMDJTRX-BLTCOFLISA-N |
| Fcsp3 | 0.6428571428571429 |
| Logs | -0.995 |
| Rotatable Bond Count | 0.0 |
| Logd | 0.417 |
| Compound Name | (3S,3aS,4S,6aR,8S,9aR,9bR)-3,4,8-trihydroxy-6,9-dimethylidene-3a,4,5,6a,7,8,9a,9b-octahydro-3H-azuleno[4,5-b]furan-2-one |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 266.115 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 266.115 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 266.29 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 7.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -1.0689165999999997 |
| Inchi | InChI=1S/C14H18O5/c1-5-3-9(16)11-12(17)14(18)19-13(11)10-6(2)8(15)4-7(5)10/h7-13,15-17H,1-4H2/t7-,8-,9-,10-,11-,12-,13+/m0/s1 |
| Smiles | C=C1C[C@@H]([C@@H]2[C@@H]([C@@H]3[C@H]1C[C@@H](C3=C)O)OC(=O)[C@H]2O)O |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Amberboa Ramosa (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Corydalis Taliensis (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Plumbago Zeylanica (Plant) Rel Props:Source_db:cmaup_ingredients - 4. Outgoing r'ship
FOUND_INto/from Scutellaria Discolor (Plant) Rel Props:Source_db:cmaup_ingredients - 5. Outgoing r'ship
FOUND_INto/from Xylopia Columbiana (Plant) Rel Props:Source_db:cmaup_ingredients