[(3S,3aR,4S,6S,8R,9S,9aS,9bS)-6,8,9-trihydroxy-3,6,9-trimethyl-2-oxo-3a,4,5,8,9a,9b-hexahydro-3H-azuleno[4,5-b]furan-4-yl] acetate
PubChem CID: 24011666
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| Compound Synonyms | MEGxp0_001079, ACon1_001124, NCGC00169654-01 |
|---|---|
| Topological Polar Surface Area | 113.0 |
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 24.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 614.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 8.0 |
| Iupac Name | [(3S,3aR,4S,6S,8R,9S,9aS,9bS)-6,8,9-trihydroxy-3,6,9-trimethyl-2-oxo-3a,4,5,8,9a,9b-hexahydro-3H-azuleno[4,5-b]furan-4-yl] acetate |
| Prediction Hob | 1.0 |
| Xlogp | -0.9 |
| Molecular Formula | C17H24O7 |
| Prediction Swissadme | 0.0 |
| Inchi Key | KGGKPXJSOGJLKI-JFURUWDJSA-N |
| Fcsp3 | 0.7647058823529411 |
| Logs | -4.517 |
| Rotatable Bond Count | 2.0 |
| Logd | 4.151 |
| Compound Name | [(3S,3aR,4S,6S,8R,9S,9aS,9bS)-6,8,9-trihydroxy-3,6,9-trimethyl-2-oxo-3a,4,5,8,9a,9b-hexahydro-3H-azuleno[4,5-b]furan-4-yl] acetate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 340.152 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 340.152 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 340.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 8.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -1.2513064000000003 |
| Inchi | InChI=1S/C17H24O7/c1-7-12-10(23-8(2)18)6-16(3,21)9-5-11(19)17(4,22)13(9)14(12)24-15(7)20/h5,7,10-14,19,21-22H,6H2,1-4H3/t7-,10-,11+,12+,13-,14-,16-,17+/m0/s1 |
| Smiles | C[C@H]1[C@@H]2[C@H](C[C@](C3=C[C@H]([C@@]([C@@H]3[C@H]2OC1=O)(C)O)O)(C)O)OC(=O)C |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Artemisia Rutifolia (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Ethulia Conyzoides (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Potamogeton Malaianus (Plant) Rel Props:Source_db:cmaup_ingredients