Dissectolide A
PubChem CID: 21674234
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| Compound Synonyms | dissectolide A, CHEMBL486812, 163597-21-5 |
|---|---|
| Topological Polar Surface Area | 104.0 |
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 25.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 711.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 8.0 |
| Iupac Name | (1R,2R,3S,7R,8S,13R,15S,16R)-2,3,15-trihydroxy-15-methyl-7-prop-1-en-2-yl-12-oxatetracyclo[8.5.1.02,8.013,16]hexadec-9-ene-5,11-dione |
| Nih Violation | False |
| Prediction Hob | 1.0 |
| Xlogp | -0.1 |
| Is Pains | False |
| Molecular Formula | C19H24O6 |
| Prediction Swissadme | 1.0 |
| Inchi Key | LGLJIBDNZYKDFW-CFGJZDLSSA-N |
| Fcsp3 | 0.6842105263157895 |
| Rotatable Bond Count | 1.0 |
| Compound Name | Dissectolide A |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 348.157 |
| Formal Charge | 0.0 |
| Brenk Violation | True |
| Monoisotopic Mass | 348.157 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 348.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 8.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -1.8647490000000002 |
| Inchi | InChI=1S/C19H24O6/c1-8(2)10-4-9(20)5-14(21)19(24)12(10)6-11-15-13(25-17(11)22)7-18(3,23)16(15)19/h6,10,12-16,21,23-24H,1,4-5,7H2,2-3H3/t10-,12-,13+,14-,15+,16+,18-,19-/m0/s1 |
| Smiles | CC(=C)[C@@H]1CC(=O)C[C@@H]([C@]2([C@H]1C=C3[C@H]4[C@@H]2[C@@](C[C@H]4OC3=O)(C)O)O)O |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Lythrum Salicaria (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Torilis Japonica (Plant) Rel Props:Source_db:cmaup_ingredients