daibulactone A, (rel)-
PubChem CID: 56925916
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| Compound Synonyms | daibulactone A, (rel)-, CHEBI:69070, Q27137410 |
|---|---|
| Topological Polar Surface Area | 65.7 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 22.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 547.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Iupac Name | [(1R,8E,10R)-3,8-dimethyl-13-oxo-5,14-dioxatricyclo[10.2.1.02,6]pentadeca-2(6),3,8,12(15)-tetraen-10-yl] acetate |
| Nih Violation | False |
| Prediction Hob | 1.0 |
| Xlogp | 2.1 |
| Is Pains | False |
| Molecular Formula | C17H18O5 |
| Prediction Swissadme | 1.0 |
| Inchi Key | IAFGRUKVDHTZPP-MXXQPQJVSA-N |
| Fcsp3 | 0.4117647058823529 |
| Rotatable Bond Count | 2.0 |
| Compound Name | daibulactone A, (rel)- |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 302.115 |
| Formal Charge | 0.0 |
| Brenk Violation | True |
| Monoisotopic Mass | 302.115 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 302.32 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -3.105103018181818 |
| Inchi | InChI=1S/C17H18O5/c1-9-4-13(21-11(3)18)6-12-7-15(22-17(12)19)16-10(2)8-20-14(16)5-9/h4,7-8,13,15H,5-6H2,1-3H3/b9-4+/t13-,15+/m0/s1 |
| Smiles | C/C/1=C\[C@@H](CC2=C[C@H](C3=C(C1)OC=C3C)OC2=O)OC(=O)C |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Neolitsea Daibuensis (Plant) Rel Props:Source_db:cmaup_ingredients