Baeckea frutescens 6
PubChem CID: 70678627
Connections displayed (default: 10).
Loading graph...
| Compound Synonyms | Baeckea frutescens 6, BF 6, (2S)-5-hydroxy-6,8,8,10,10-pentamethyl-2,12-diphenyl-8,12-dihydro-2H,9H-pyrano[2,3-a]xanthene-4,9,11(3H,10H)-trione, CHEBI:65490, Q27133933 |
|---|---|
| Topological Polar Surface Area | 89.9 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 39.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1060.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 1.0 |
| Iupac Name | (2S)-5-hydroxy-6,8,8,10,10-pentamethyl-2,12-diphenyl-3,12-dihydro-2H-pyrano[2,3-a]xanthene-4,9,11-trione |
| Nih Violation | True |
| Prediction Hob | 0.0 |
| Xlogp | 6.3 |
| Is Pains | False |
| Molecular Formula | C33H30O6 |
| Prediction Swissadme | 0.0 |
| Inchi Key | XFYRJHANHCHCTK-HMTLIYDFSA-N |
| Fcsp3 | 0.303030303030303 |
| Rotatable Bond Count | 2.0 |
| Compound Name | Baeckea frutescens 6 |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 522.204 |
| Formal Charge | 0.0 |
| Brenk Violation | True |
| Monoisotopic Mass | 522.204 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 522.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -7.258639861538464 |
| Inchi | InChI=1S/C33H30O6/c1-17-26(35)23-20(34)16-21(18-12-8-6-9-13-18)38-28(23)24-22(19-14-10-7-11-15-19)25-29(36)32(2,3)31(37)33(4,5)30(25)39-27(17)24/h6-15,21-22,35H,16H2,1-5H3/t21-,22?/m0/s1 |
| Smiles | CC1=C(C2=C(C3=C1OC4=C(C3C5=CC=CC=C5)C(=O)C(C(=O)C4(C)C)(C)C)O[C@@H](CC2=O)C6=CC=CC=C6)O |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Baeckea Frutescens (Plant) Rel Props:Source_db:cmaup_ingredients