7-hydroxy-8-[(5R,6R)-6-[(1S)-1-hydroxyethyl]-5-methylcyclohexene-1-carbonyl]-5-methoxy-3,4-dimethyl-6-(3-methylbut-2-enyl)chromen-2-one
PubChem CID: 162927626
Connections displayed (default: 10).
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| Topological Polar Surface Area | 93.1 |
|---|---|
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 33.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 864.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 3.0 |
| Iupac Name | 7-hydroxy-8-[(5R,6R)-6-[(1S)-1-hydroxyethyl]-5-methylcyclohexene-1-carbonyl]-5-methoxy-3,4-dimethyl-6-(3-methylbut-2-enyl)chromen-2-one |
| Prediction Hob | 1.0 |
| Xlogp | 5.7 |
| Molecular Formula | C27H34O6 |
| Prediction Swissadme | 0.0 |
| Inchi Key | DMYAAHDGSITLHJ-LIVBEALHSA-N |
| Fcsp3 | 0.4814814814814814 |
| Logs | -4.321 |
| Rotatable Bond Count | 6.0 |
| Logd | 4.055 |
| Compound Name | 7-hydroxy-8-[(5R,6R)-6-[(1S)-1-hydroxyethyl]-5-methylcyclohexene-1-carbonyl]-5-methoxy-3,4-dimethyl-6-(3-methylbut-2-enyl)chromen-2-one |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 454.236 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 454.236 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 454.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 3.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -5.970433024242426 |
| Inchi | InChI=1S/C27H34O6/c1-13(2)11-12-19-24(30)22(23(29)18-10-8-9-14(3)20(18)17(6)28)26-21(25(19)32-7)15(4)16(5)27(31)33-26/h10-11,14,17,20,28,30H,8-9,12H2,1-7H3/t14-,17+,20+/m1/s1 |
| Smiles | C[C@@H]1CCC=C([C@@H]1[C@H](C)O)C(=O)C2=C3C(=C(C(=C2O)CC=C(C)C)OC)C(=C(C(=O)O3)C)C |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Aglaomorpha Coronans (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Garcinia Morella (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Picria Felterrae (Plant) Rel Props:Source_db:cmaup_ingredients