Isocorniculatolide A
PubChem CID: 57331848
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| Compound Synonyms | Isocorniculatolide A, 4-hydroxy-2,11-dioxatricyclo(13.2.2.13,7)icosa-1(17),3,5,7(20),15,18-hexaen-12-one, 4-hydroxy-2,11-dioxatricyclo[13.2.2.13,7]icosa-1(17),3,5,7(20),15,18-hexaen-12-one, CHEMBL2012174 |
|---|---|
| Topological Polar Surface Area | 55.8 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 22.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 362.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 4-hydroxy-2,11-dioxatricyclo[13.2.2.13,7]icosa-1(17),3,5,7(20),15,18-hexaen-12-one |
| Nih Violation | False |
| Prediction Hob | 1.0 |
| Xlogp | 3.6 |
| Is Pains | False |
| Molecular Formula | C18H18O4 |
| Prediction Swissadme | 0.0 |
| Inchi Key | JQXBHAOCMVWRCI-UHFFFAOYSA-N |
| Fcsp3 | 0.2777777777777778 |
| Rotatable Bond Count | 0.0 |
| Compound Name | Isocorniculatolide A |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 298.121 |
| Formal Charge | 0.0 |
| Brenk Violation | False |
| Monoisotopic Mass | 298.121 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 298.3 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.342431963636363 |
| Inchi | InChI=1S/C18H18O4/c19-16-9-5-14-2-1-11-21-18(20)10-6-13-3-7-15(8-4-13)22-17(16)12-14/h3-5,7-9,12,19H,1-2,6,10-11H2 |
| Smiles | C1CC2=CC(=C(C=C2)O)OC3=CC=C(CCC(=O)OC1)C=C3 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Aegiceras Corniculatum (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Xylocarpus Granatum (Plant) Rel Props:Source_db:cmaup_ingredients