1,7-bis[(2E)-3,7-dimethylocta-2,6-dienyl]-2,3,8-trihydroxy-6-methoxyxanthen-9-one
PubChem CID: 49798966
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| Compound Synonyms | CHEMBL1171855 |
|---|---|
| Topological Polar Surface Area | 96.2 |
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 40.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 969.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 1,7-bis[(2E)-3,7-dimethylocta-2,6-dienyl]-2,3,8-trihydroxy-6-methoxyxanthen-9-one |
| Nih Violation | False |
| Prediction Hob | 0.0 |
| Xlogp | 10.0 |
| Is Pains | True |
| Molecular Formula | C34H42O6 |
| Prediction Swissadme | 0.0 |
| Inchi Key | UFSZVMQWXGMGET-HOFJZWJUSA-N |
| Fcsp3 | 0.3823529411764705 |
| Rotatable Bond Count | 11.0 |
| Compound Name | 1,7-bis[(2E)-3,7-dimethylocta-2,6-dienyl]-2,3,8-trihydroxy-6-methoxyxanthen-9-one |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 546.298 |
| Formal Charge | 0.0 |
| Brenk Violation | True |
| Monoisotopic Mass | 546.298 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 546.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 2.0 |
| Esol | -9.3964648 |
| Inchi | InChI=1S/C34H42O6/c1-20(2)10-8-12-22(5)14-16-24-27(39-7)19-29-31(33(24)37)34(38)30-25(32(36)26(35)18-28(30)40-29)17-15-23(6)13-9-11-21(3)4/h10-11,14-15,18-19,35-37H,8-9,12-13,16-17H2,1-7H3/b22-14+,23-15+ |
| Smiles | CC(=CCC/C(=C/CC1=C(C=C2C(=C1O)C(=O)C3=C(O2)C=C(C(=C3C/C=C(\C)/CCC=C(C)C)O)O)OC)/C)C |
| Defined Bond Stereocenter Count | 2.0 |
- 1. Outgoing r'ship
FOUND_INto/from Garcinia Dulcis (Plant) Rel Props:Source_db:cmaup_ingredients