(6R)-15-hydroxy-9-methoxy-19,19-dimethyl-6-propan-2-yl-7,12,20-trioxapentacyclo[11.8.0.03,11.04,8.016,21]henicosa-1(13),3,8,10,14,16(21)-hexaen-2-one
PubChem CID: 162875726
Connections displayed (default: 10).
Loading graph...
| Topological Polar Surface Area | 74.2 |
|---|---|
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 30.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 677.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 1.0 |
| Iupac Name | (6R)-15-hydroxy-9-methoxy-19,19-dimethyl-6-propan-2-yl-7,12,20-trioxapentacyclo[11.8.0.03,11.04,8.016,21]henicosa-1(13),3,8,10,14,16(21)-hexaen-2-one |
| Prediction Hob | 1.0 |
| Xlogp | 5.0 |
| Molecular Formula | C24H26O6 |
| Prediction Swissadme | 0.0 |
| Inchi Key | AUXBUMVCOFRWNG-OAHLLOKOSA-N |
| Fcsp3 | 0.4583333333333333 |
| Logs | -1.358 |
| Rotatable Bond Count | 2.0 |
| Logd | 2.821 |
| Compound Name | (6R)-15-hydroxy-9-methoxy-19,19-dimethyl-6-propan-2-yl-7,12,20-trioxapentacyclo[11.8.0.03,11.04,8.016,21]henicosa-1(13),3,8,10,14,16(21)-hexaen-2-one |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 410.173 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 410.173 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 410.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -6.069522533333335 |
| Inchi | InChI=1S/C24H26O6/c1-11(2)15-8-13-19-17(10-18(27-5)22(13)29-15)28-16-9-14(25)12-6-7-24(3,4)30-23(12)20(16)21(19)26/h9-11,15,25H,6-8H2,1-5H3/t15-/m1/s1 |
| Smiles | CC(C)[C@H]1CC2=C3C(=CC(=C2O1)OC)OC4=C(C3=O)C5=C(CCC(O5)(C)C)C(=C4)O |
| Nring | 0.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Aster Bellidiastrum (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Dolomiaea Souliei (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Garcinia Mangostana (Plant) Rel Props:Source_db:cmaup_ingredients - 4. Outgoing r'ship
FOUND_INto/from Halimodendron Halodendron (Plant) Rel Props:Source_db:cmaup_ingredients - 5. Outgoing r'ship
FOUND_INto/from Lonicera Hypoleuca (Plant) Rel Props:Source_db:cmaup_ingredients - 6. Outgoing r'ship
FOUND_INto/from Nicotiana Sylvestris (Plant) Rel Props:Source_db:cmaup_ingredients - 7. Outgoing r'ship
FOUND_INto/from Senecio Vellereus (Plant) Rel Props:Source_db:cmaup_ingredients - 8. Outgoing r'ship
FOUND_INto/from Serpocaulon Triseriale (Plant) Rel Props:Source_db:cmaup_ingredients - 9. Outgoing r'ship
FOUND_INto/from Wibelia Divaricata (Plant) Rel Props:Source_db:cmaup_ingredients