Hypopurin A
PubChem CID: 11151602
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| Compound Synonyms | hypopurin A, (1R,4S,8R,9S,12R)-9-(2-(furan-3-yl)-2-oxoethyl)-4,8,10-trimethyl-2-oxatricyclo(6.3.1.04,12)dodec-10-en-3-one, (1R,4S,8R,9S,12R)-9-[2-(furan-3-yl)-2-oxoethyl]-4,8,10-trimethyl-2-oxatricyclo[6.3.1.04,12]dodec-10-en-3-one, CHEMBL485667, 817162-59-7 |
|---|---|
| Topological Polar Surface Area | 56.5 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 24.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 609.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | (1R,4S,8R,9S,12R)-9-[2-(furan-3-yl)-2-oxoethyl]-4,8,10-trimethyl-2-oxatricyclo[6.3.1.04,12]dodec-10-en-3-one |
| Prediction Hob | 1.0 |
| Xlogp | 3.2 |
| Molecular Formula | C20H24O4 |
| Prediction Swissadme | 1.0 |
| Inchi Key | PHCHZWZHTDPULA-UZKILMIQSA-N |
| Fcsp3 | 0.6 |
| Logs | -4.297 |
| Rotatable Bond Count | 3.0 |
| Logd | 3.608 |
| Compound Name | Hypopurin A |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 328.167 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 328.167 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 328.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.8167962666666675 |
| Inchi | InChI=1S/C20H24O4/c1-12-9-16-17-19(2,6-4-7-20(17,3)18(22)24-16)14(12)10-15(21)13-5-8-23-11-13/h5,8-9,11,14,16-17H,4,6-7,10H2,1-3H3/t14-,16+,17+,19+,20-/m0/s1 |
| Smiles | CC1=C[C@@H]2[C@@H]3[C@@]([C@H]1CC(=O)C4=COC=C4)(CCC[C@@]3(C(=O)O2)C)C |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Hypoestes Purpurea (Plant) Rel Props:Source_db:cmaup_ingredients