5'S-Hydroxyumbelliprenin
PubChem CID: 44631968
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| Compound Synonyms | 5'S-hydroxyumbelliprenin, 154499-50-0, 7-((2E,5S,6E)-5-hydroxy-3,7,11-trimethyldodeca-2,6,10-trienoxy)chromen-2-one, 7-[(2E,5S,6E)-5-hydroxy-3,7,11-trimethyldodeca-2,6,10-trienoxy]chromen-2-one, 5a(2)S-Hydroxyumbelliprenin, CHEMBL1079137, DTXSID901313051 |
|---|---|
| Topological Polar Surface Area | 55.8 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 28.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 637.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 1.0 |
| Iupac Name | 7-[(2E,5S,6E)-5-hydroxy-3,7,11-trimethyldodeca-2,6,10-trienoxy]chromen-2-one |
| Prediction Hob | 1.0 |
| Xlogp | 6.0 |
| Molecular Formula | C24H30O4 |
| Prediction Swissadme | 0.0 |
| Inchi Key | IANTXARIIJNAIU-VYEGOAANSA-N |
| Fcsp3 | 0.375 |
| Logs | -5.145 |
| Rotatable Bond Count | 9.0 |
| Logd | 4.415 |
| Compound Name | 5'S-Hydroxyumbelliprenin |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 382.214 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 382.214 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 382.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 2.0 |
| Esol | -4.584485714285715 |
| Inchi | InChI=1S/C24H30O4/c1-17(2)6-5-7-18(3)14-21(25)15-19(4)12-13-27-22-10-8-20-9-11-24(26)28-23(20)16-22/h6,8-12,14,16,21,25H,5,7,13,15H2,1-4H3/b18-14+,19-12+/t21-/m1/s1 |
| Smiles | CC(=CCC/C(=C/[C@H](C/C(=C/COC1=CC2=C(C=C1)C=CC(=O)O2)/C)O)/C)C |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 2.0 |
- 1. Outgoing r'ship
FOUND_INto/from Ferula Assa-Foetida (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all