(1R,2S,3R,6R,10R,11R,14R)-3,10,14-trihydroxy-2,6-dimethyl-8,12-dioxatetracyclo[9.3.1.01,5.06,10]pentadec-4-ene-9,13-dione
PubChem CID: 21629990
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| Compound Synonyms | CHEMBL517339 |
|---|---|
| Topological Polar Surface Area | 113.0 |
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 22.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 627.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 7.0 |
| Iupac Name | (1R,2S,3R,6R,10R,11R,14R)-3,10,14-trihydroxy-2,6-dimethyl-8,12-dioxatetracyclo[9.3.1.01,5.06,10]pentadec-4-ene-9,13-dione |
| Nih Violation | False |
| Prediction Hob | 1.0 |
| Xlogp | -0.9 |
| Is Pains | False |
| Molecular Formula | C15H18O7 |
| Prediction Swissadme | 0.0 |
| Inchi Key | HXUUMNXQBBQBOJ-RGUYXYRNSA-N |
| Fcsp3 | 0.7333333333333333 |
| Rotatable Bond Count | 0.0 |
| Compound Name | (1R,2S,3R,6R,10R,11R,14R)-3,10,14-trihydroxy-2,6-dimethyl-8,12-dioxatetracyclo[9.3.1.01,5.06,10]pentadec-4-ene-9,13-dione |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 310.105 |
| Formal Charge | 0.0 |
| Brenk Violation | True |
| Monoisotopic Mass | 310.105 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 310.3 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 7.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -1.2094724000000001 |
| Inchi | InChI=1S/C15H18O7/c1-6-7(16)3-8-13(2)5-21-12(19)15(13,20)9-4-14(6,8)10(17)11(18)22-9/h3,6-7,9-10,16-17,20H,4-5H2,1-2H3/t6-,7-,9-,10+,13+,14-,15-/m1/s1 |
| Smiles | C[C@@H]1[C@@H](C=C2[C@@]13C[C@H]([C@@]4([C@]2(COC4=O)C)O)OC(=O)[C@@H]3O)O |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Illicium Jiadifengpi (Plant) Rel Props:Source_db:cmaup_ingredients