(3S)-3,5,9-trihydroxy-10-methoxy-2,2-dimethyl-11-(3-methylbut-2-enyl)-3,4-dihydropyrano[2,3-a]xanthen-12-one
PubChem CID: 162842817
Connections displayed (default: 10).
Loading graph...
| Topological Polar Surface Area | 105.0 |
|---|---|
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 31.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 715.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 1.0 |
| Iupac Name | (3S)-3,5,9-trihydroxy-10-methoxy-2,2-dimethyl-11-(3-methylbut-2-enyl)-3,4-dihydropyrano[2,3-a]xanthen-12-one |
| Prediction Hob | 1.0 |
| Xlogp | 4.2 |
| Molecular Formula | C24H26O7 |
| Prediction Swissadme | 1.0 |
| Inchi Key | YHXWPTCZEWMDBD-SFHVURJKSA-N |
| Fcsp3 | 0.375 |
| Logs | -0.041 |
| Rotatable Bond Count | 3.0 |
| Logd | -0.388 |
| Compound Name | (3S)-3,5,9-trihydroxy-10-methoxy-2,2-dimethyl-11-(3-methylbut-2-enyl)-3,4-dihydropyrano[2,3-a]xanthen-12-one |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 426.168 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 426.168 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 426.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -5.581276548387097 |
| Inchi | InChI=1S/C24H26O7/c1-11(2)6-7-12-19-16(10-15(26)22(12)29-5)30-17-9-14(25)13-8-18(27)24(3,4)31-23(13)20(17)21(19)28/h6,9-10,18,25-27H,7-8H2,1-5H3/t18-/m0/s1 |
| Smiles | CC(=CCC1=C(C(=CC2=C1C(=O)C3=C(O2)C=C(C4=C3OC([C@H](C4)O)(C)C)O)O)OC)C |
| Nring | 2.0 |
| 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