5,7-dihydroxy-3-[(3R)-3-hydroxy-2,2-dimethyl-8-(3-methylbut-2-enyl)-3,4-dihydrochromen-6-yl]chromen-4-one
PubChem CID: 162919881
Connections displayed (default: 10).
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| Topological Polar Surface Area | 96.2 |
|---|---|
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 31.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 751.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 1.0 |
| Iupac Name | 5,7-dihydroxy-3-[(3R)-3-hydroxy-2,2-dimethyl-8-(3-methylbut-2-enyl)-3,4-dihydrochromen-6-yl]chromen-4-one |
| Prediction Hob | 1.0 |
| Xlogp | 5.0 |
| Molecular Formula | C25H26O6 |
| Prediction Swissadme | 1.0 |
| Inchi Key | MYPYOQCSDUEJNS-OAQYLSRUSA-N |
| Fcsp3 | 0.32 |
| Logs | -2.887 |
| Rotatable Bond Count | 3.0 |
| Logd | 3.056 |
| Compound Name | 5,7-dihydroxy-3-[(3R)-3-hydroxy-2,2-dimethyl-8-(3-methylbut-2-enyl)-3,4-dihydrochromen-6-yl]chromen-4-one |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 422.173 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 422.173 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 422.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -5.264092883870968 |
| Inchi | InChI=1S/C25H26O6/c1-13(2)5-6-14-7-15(8-16-9-21(28)25(3,4)31-24(14)16)18-12-30-20-11-17(26)10-19(27)22(20)23(18)29/h5,7-8,10-12,21,26-28H,6,9H2,1-4H3/t21-/m1/s1 |
| Smiles | CC(=CCC1=CC(=CC2=C1OC([C@@H](C2)O)(C)C)C3=COC4=CC(=CC(=C4C3=O)O)O)C |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Anthotroche Myoporoides (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Astragalus Flexus (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Erythrina Vogelii (Plant) Rel Props:Source_db:cmaup_ingredients - 4. Outgoing r'ship
FOUND_INto/from Helenium Virginicum (Plant) Rel Props:Source_db:cmaup_ingredients - 5. Outgoing r'ship
FOUND_INto/from Heliotropium Digynum (Plant) Rel Props:Source_db:cmaup_ingredients - 6. Outgoing r'ship
FOUND_INto/from Nannoglottis Ravida (Plant) Rel Props:Source_db:cmaup_ingredients