5,9,11-Trihydroxy-3,3-dimethyl-6,10-bis(3-methylbut-2-enyl)-1,2-dihydropyrano[3,2-a]xanthen-12-one
PubChem CID: 163091100
Connections displayed (default: 10).
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| Topological Polar Surface Area | 96.2 |
|---|---|
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 34.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 823.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 5,9,11-trihydroxy-3,3-dimethyl-6,10-bis(3-methylbut-2-enyl)-1,2-dihydropyrano[3,2-a]xanthen-12-one |
| Prediction Hob | 0.0 |
| Xlogp | 7.3 |
| Molecular Formula | C28H32O6 |
| Prediction Swissadme | 0.0 |
| Inchi Key | BFNKXBFOHIOEKV-UHFFFAOYSA-N |
| Fcsp3 | 0.3928571428571428 |
| Logs | -2.323 |
| Rotatable Bond Count | 4.0 |
| Logd | 3.778 |
| Compound Name | 5,9,11-Trihydroxy-3,3-dimethyl-6,10-bis(3-methylbut-2-enyl)-1,2-dihydropyrano[3,2-a]xanthen-12-one |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 464.22 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 464.22 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 464.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -7.693865482352943 |
| Inchi | InChI=1S/C28H32O6/c1-14(2)7-9-16-19(29)13-20-22(23(16)30)25(32)21-17-11-12-28(5,6)34-27(17)24(31)18(26(21)33-20)10-8-15(3)4/h7-8,13,29-31H,9-12H2,1-6H3 |
| Smiles | CC(=CCC1=C(C2=C(C=C1O)OC3=C(C(=C4C(=C3C2=O)CCC(O4)(C)C)O)CC=C(C)C)O)C |
| Nring | 4.0 |
| 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