Praeruptorin E
PubChem CID: 6440581
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| Compound Synonyms | Praeruptorin E, 78478-28-1, [(9S,10S)-8,8-dimethyl-10-(3-methylbutanoyloxy)-2-oxo-9,10-dihydropyrano[2,3-f]chromen-9-yl] (Z)-2-methylbut-2-enoate, 3'-Angeloyl-4'-isovalerylkhellactone, 2-Butenoic acid, 2-methyl-,(9S,10S)-9,10-dihydro-8,8-dimethyl-10-(3-methyl-1-oxobutoxy)-2-oxo-2H,8H-benzo[1,2-b:3,4-b']dipyran-9-yl ester, (2Z)-, 2-Butenoic acid, 2-methyl-, 9,10-dihydro-8,8-dimethyl-10-(3-methyl-1-oxobutoxy)-2-oxo-2H,8H-benzo(1,2-b:3,4-b')dipyran-9-yl ester, (9S-(9alpha(Z),10alpha))-, ((9S,10S)-8,8-dimethyl-10-(3-methylbutanoyloxy)-2-oxo-9,10-dihydropyrano(2,3-f)chromen-9-yl) (Z)-2-methylbut-2-enoate, 8,8-Dimethyl-10-((3-methylbutanoyl)oxy)-2-oxo-2H,8H,9H,10H-pyrano(2,3-H)chromen-9-yl 2-methylbut-2-enoic acid, 8,8-Dimethyl-10-[(3-methylbutanoyl)oxy]-2-oxo-2H,8H,9H,10H-pyrano[2,3-H]chromen-9-yl 2-methylbut-2-enoic acid, Praeruptorin E (Standard), HY-N6066R, HY-N6066, s9151, AKOS015897122, CCG-268981, FP73861, AC-34017, DA-57019, MS-27583, CS-0032288, E87094 |
|---|---|
| Topological Polar Surface Area | 88.1 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 31.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 779.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Iupac Name | [(9S,10S)-8,8-dimethyl-10-(3-methylbutanoyloxy)-2-oxo-9,10-dihydropyrano[2,3-f]chromen-9-yl] (Z)-2-methylbut-2-enoate |
| Nih Violation | False |
| Prediction Hob | 1.0 |
| Xlogp | 4.4 |
| Is Pains | False |
| Molecular Formula | C24H28O7 |
| Prediction Swissadme | 1.0 |
| Inchi Key | UFUVJROSOIXJGR-WLISBCLRSA-N |
| Fcsp3 | 0.4583333333333333 |
| Rotatable Bond Count | 7.0 |
| Compound Name | Praeruptorin E |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 428.184 |
| Formal Charge | 0.0 |
| Brenk Violation | True |
| Monoisotopic Mass | 428.184 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 428.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -3.9868918774193567 |
| Inchi | InChI=1S/C24H28O7/c1-7-14(4)23(27)30-22-21(29-18(26)12-13(2)3)19-16(31-24(22,5)6)10-8-15-9-11-17(25)28-20(15)19/h7-11,13,21-22H,12H2,1-6H3/b14-7-/t21-,22-/m0/s1 |
| Smiles | C/C=C(/C)\C(=O)O[C@H]1[C@H](C2=C(C=CC3=C2OC(=O)C=C3)OC1(C)C)OC(=O)CC(C)C |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Angelica Decursiva (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Peucedanum Praeruptorum (Plant) Rel Props:Source_db:cmaup_ingredients