Zedoalactone B
PubChem CID: 15226640
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| Compound Synonyms | ZEDOALACTONE B, 170384-81-3, (5R,5aR,8S,8aR)-5,5a,8-trihydroxy-1,5,8-trimethyl-6,7,8a,9-tetrahydroazuleno[6,5-b]furan-2-one, (5R,5aR,8S,8aR)-5,5a,8-trihydroxy-1,5,8-trimethyl-6,7,8a,9-tetrahydroazuleno(6,5-b)furan-2-one, CHEMBL2386514, HY-N10381, AKOS040735584, E83701 |
|---|---|
| Topological Polar Surface Area | 87.0 |
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 20.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 563.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 4.0 |
| Iupac Name | (5R,5aR,8S,8aR)-5,5a,8-trihydroxy-1,5,8-trimethyl-6,7,8a,9-tetrahydroazuleno[6,5-b]furan-2-one |
| Prediction Hob | 1.0 |
| Xlogp | -0.4 |
| Molecular Formula | C15H20O5 |
| Prediction Swissadme | 0.0 |
| Inchi Key | HPNXJLIPUVXDNH-FAAHXZRKSA-N |
| Fcsp3 | 0.6666666666666666 |
| Logs | -2.091 |
| Rotatable Bond Count | 0.0 |
| Logd | 0.8 |
| Compound Name | Zedoalactone B |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 280.131 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 280.131 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 280.32 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 4.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -1.325984 |
| Inchi | InChI=1S/C15H20O5/c1-8-9-6-11-13(2,17)4-5-15(11,19)14(3,18)7-10(9)20-12(8)16/h7,11,17-19H,4-6H2,1-3H3/t11-,13+,14-,15-/m1/s1 |
| Smiles | CC1=C2C[C@@H]3[C@@](CC[C@@]3([C@](C=C2OC1=O)(C)O)O)(C)O |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Curcuma Phaeocaulis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Curcuma Zedoaria (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all