(1S,3S,7R,8R,12S,14S,16R)-16-hydroxy-14-methyl-9-methylidene-2,6,11,17-tetraoxapentacyclo[12.2.1.03,7.07,16.08,12]heptadecane-5,10-dione
PubChem CID: 21578068
Connections displayed (default: 10).
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| Topological Polar Surface Area | 91.3 |
|---|---|
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 22.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 644.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 7.0 |
| Iupac Name | (1S,3S,7R,8R,12S,14S,16R)-16-hydroxy-14-methyl-9-methylidene-2,6,11,17-tetraoxapentacyclo[12.2.1.03,7.07,16.08,12]heptadecane-5,10-dione |
| Prediction Hob | 1.0 |
| Xlogp | -0.5 |
| Molecular Formula | C15H16O7 |
| Prediction Swissadme | 0.0 |
| Inchi Key | SGDFGIZQXZAMJD-JXVYOWLISA-N |
| Fcsp3 | 0.7333333333333333 |
| Logs | -2.609 |
| Rotatable Bond Count | 0.0 |
| Logd | 0.07 |
| Compound Name | (1S,3S,7R,8R,12S,14S,16R)-16-hydroxy-14-methyl-9-methylidene-2,6,11,17-tetraoxapentacyclo[12.2.1.03,7.07,16.08,12]heptadecane-5,10-dione |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 308.09 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 308.09 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 308.28 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 7.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -1.4426732000000002 |
| Inchi | InChI=1S/C15H16O7/c1-6-10-7(19-11(6)17)4-13(2)5-14(18)12(22-13)20-8-3-9(16)21-15(8,10)14/h7-8,10,12,18H,1,3-5H2,2H3/t7-,8-,10+,12-,13-,14-,15-/m0/s1 |
| Smiles | C[C@]12C[C@H]3[C@@H](C(=C)C(=O)O3)[C@]45[C@H](CC(=O)O4)O[C@H]([C@]5(C1)O)O2 |
| Nring | 10.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Aconitum Polyschistum (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Coptis Trifolia (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Garcinia Speciosa (Plant) Rel Props:Source_db:cmaup_ingredients