(3R,3aR,4R,9aS,9bR)-3,9-dimethyl-4-[(E)-2-methylbut-2-enoyl]oxy-2,7-dioxo-3,3a,4,5,9a,9b-hexahydroazuleno[4,5-b]furan-6-carboxylic acid
PubChem CID: 53231520
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| Compound Synonyms | CHEMBL5267692, (3R,3aR,4R,9aS,9bR)-3,9-dimethyl-4-[(E)-2-methylbut-2-enoyl]oxy-2,7-dioxo-3,3a,4,5,9a,9b-hexahydroazuleno[4,5-b]furan-6-carboxylic acid |
|---|---|
| Prediction Swissadme | 1.0 |
| Topological Polar Surface Area | 107.0 |
| Hydrogen Bond Donor Count | 1.0 |
| Inchi Key | TZTNBBJNIUDTRA-CWXVXMPOSA-N |
| Fcsp3 | 0.5 |
| Rotatable Bond Count | 4.0 |
| Heavy Atom Count | 27.0 |
| Compound Name | (3R,3aR,4R,9aS,9bR)-3,9-dimethyl-4-[(E)-2-methylbut-2-enoyl]oxy-2,7-dioxo-3,3a,4,5,9a,9b-hexahydroazuleno[4,5-b]furan-6-carboxylic acid |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 374.137 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 374.137 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 829.0 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 374.4 |
| Database Name | cmaup_ingredients;pubchem |
| Covalent Unit Count | 1.0 |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | (3R,3aR,4R,9aS,9bR)-3,9-dimethyl-4-[(E)-2-methylbut-2-enoyl]oxy-2,7-dioxo-3,3a,4,5,9a,9b-hexahydroazuleno[4,5-b]furan-6-carboxylic acid |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 1.0 |
| Prediction Hob | 1.0 |
| Esol | -2.9934118000000005 |
| Inchi | InChI=1S/C20H22O7/c1-5-8(2)19(24)26-13-7-11(18(22)23)16-12(21)6-9(3)14(16)17-15(13)10(4)20(25)27-17/h5-6,10,13-15,17H,7H2,1-4H3,(H,22,23)/b8-5+/t10-,13-,14+,15-,17-/m1/s1 |
| Smiles | C/C=C(\C)/C(=O)O[C@@H]1CC(=C2[C@@H]([C@@H]3[C@@H]1[C@H](C(=O)O3)C)C(=CC2=O)C)C(=O)O |
| Xlogp | 1.7 |
| Defined Bond Stereocenter Count | 1.0 |
| Molecular Formula | C20H22O7 |
- 1. Outgoing r'ship
FOUND_INto/from Gentiana Thunbergii (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Hunteria Zeylanica (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Pseudognaphalium Affine (Plant) Rel Props:Source_db:cmaup_ingredients - 4. Outgoing r'ship
FOUND_INto/from Torreya Fargesii (Plant) Rel Props:Source_db:cmaup_ingredients - 5. Outgoing r'ship
FOUND_INto/from Vernonia Pachyclada (Plant) Rel Props:Source_db:cmaup_ingredients