(-)-Praeruptorin A
PubChem CID: 9821539
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| Compound Synonyms | (-)-Praeruptorin A, 14017-71-1, Isopteryxin, [(9R,10R)-10-acetyloxy-8,8-dimethyl-2-oxo-9,10-dihydropyrano[2,3-f]chromen-9-yl] (Z)-2-methylbut-2-enoate, (+/-)-Praeruptorin A, 73069-25-7, (+)-Praeruptorin A, 10-(Acetyloxy)-9,10-dihydro-8,8-dimethyl-2-oxo-2H,8H-benzo(1,2-b:3,4-b')dipyran-9-yl 2-methyl-2-butenoate (9R-(9alpha(Z),10alpha))-, 2-Butenoic acid, 2-methyl-, 10-(acetyloxy)-9,10-dihydro-8,8-dimethyl-2-oxo-2H,8H-benzo(1,2-b:3,4-b')dipyran-9-yl ester, (9R-(9alpha(Z),10alpha))-, 2-Butenoic acid, 2-methyl-,(9R,10R)-10-(acetyloxy)-9,10-dihydro-8,8-dimethyl-2-oxo-2H,8H-benzo[1,2-b:3,4-b']dipyran-9-yl ester, (2Z)-rel-, MLS000563460, SCHEMBL4759420, CHEMBL1378488, HY-N0081A, HMS2228E24, AKOS030573512, AS-75218, DA-59412, SMR000232303, XI163694, CS-0016080, (9R,10R)-10-(acetyloxy)-8,8-dimethyl-2-oxo-2H,8H,9H,10H-pyrano[2,3-h]chromen-9-yl (2Z)-2-methylbut-2-enoate |
|---|---|
| Topological Polar Surface Area | 88.1 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 28.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 720.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Uniprot Id | B2RXH2, P42858, P00352, Q194T2, P02791, P15428, P06746, P84022, Q9NUW8 |
| Iupac Name | [(9R,10R)-10-acetyloxy-8,8-dimethyl-2-oxo-9,10-dihydropyrano[2,3-f]chromen-9-yl] (Z)-2-methylbut-2-enoate |
| Prediction Hob | 1.0 |
| Target Id | NPT48, NPT1197, NPT94, NPT151, NPT59 |
| Xlogp | 3.1 |
| Molecular Formula | C21H22O7 |
| Prediction Swissadme | 1.0 |
| Inchi Key | XGPBRZDOJDLKOT-YRCPKEQFSA-N |
| Fcsp3 | 0.3809523809523809 |
| Logs | -3.715 |
| Rotatable Bond Count | 5.0 |
| Logd | 2.456 |
| Compound Name | (-)-Praeruptorin A |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 386.137 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 386.137 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 386.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -3.0897657142857153 |
| Inchi | InChI=1S/C21H22O7/c1-6-11(2)20(24)27-19-18(25-12(3)22)16-14(28-21(19,4)5)9-7-13-8-10-15(23)26-17(13)16/h6-10,18-19H,1-5H3/b11-6-/t18-,19-/m1/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)C |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Angelica Decursiva (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Peucedanum Praeruptorum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all