5,9-Dihydroxy-2,2,11,11-tetramethyl-8-(3-methyl-2-butenyl)-2H-dipyrano[2,3-a:2',3'-j]xanthen-14(11H)-one
PubChem CID: 71437595
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| Compound Synonyms | SCHEMBL17056914, 5,9-Dihydroxy-2,2,11,11-tetramethyl-8-(3-methyl-2-butenyl)-2H-dipyrano[2,3-a:2',3'-j]xanthen-14(11H)-one |
|---|---|
| Prediction Swissadme | 0.0 |
| Topological Polar Surface Area | 85.2 |
| Hydrogen Bond Donor Count | 2.0 |
| Inchi Key | SXEDVIARGLQKDJ-UHFFFAOYSA-N |
| Fcsp3 | 0.3214285714285714 |
| Rotatable Bond Count | 2.0 |
| Heavy Atom Count | 34.0 |
| Compound Name | 5,9-Dihydroxy-2,2,11,11-tetramethyl-8-(3-methyl-2-butenyl)-2H-dipyrano[2,3-a:2',3'-j]xanthen-14(11H)-one |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 460.189 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 460.189 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 912.0 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 460.5 |
| Database Name | cmaup_ingredients;pubchem |
| Covalent Unit Count | 1.0 |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 10,16-dihydroxy-6,6,19,19-tetramethyl-15-(3-methylbut-2-enyl)-5,13,18-trioxapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(22),3(12),4(9),7,10,14,16,20-octaen-2-one |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Prediction Hob | 0.0 |
| Esol | -7.007067082352942 |
| Inchi | InChI=1S/C28H28O6/c1-14(2)7-8-17-22(30)26-16(10-12-28(5,6)34-26)20-23(31)21-19(32-24(17)20)13-18(29)15-9-11-27(3,4)33-25(15)21/h7,9-13,29-30H,8H2,1-6H3 |
| Smiles | CC(=CCC1=C2C(=C3C=CC(OC3=C1O)(C)C)C(=O)C4=C(O2)C=C(C5=C4OC(C=C5)(C)C)O)C |
| Xlogp | 6.0 |
| Defined Bond Stereocenter Count | 0.0 |
| Molecular Formula | C28H28O6 |
- 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