Praeruptorin A
PubChem CID: 38347607
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| Compound Synonyms | Praeruptorin A, 73069-27-9, (+)-Praeruptorin A, 73069-25-7, (+-)-Praeruptorin A, 2-Butenoic acid, 2-methyl-,(9S,10S)-10-(acetyloxy)-9,10-dihydro-8,8-dimethyl-2-oxo-2H,8H-benzo[1,2-b:3,4-b']dipyran-9-yl ester, (2Z)-, CCRIS 7247, ( inverted exclamation markA)-Praeruptorin A, [(9S,10S)-10-acetyloxy-8,8-dimethyl-2-oxo-9,10-dihydropyrano[2,3-f]chromen-9-yl] (Z)-2-methylbut-2-enoate, (+/-)-Praeruptorin A, MFCD23105643, Praeruptorin A (Standard), CHEMBL2376509, HY-N6065R, DTXSID20653395, CHEBI:228902, HY-N0081, s9388, AKOS016011014, CCG-268478, MS-26376, CS-0007121, [(9S,10S)-10-acetyloxy-8,8-dimethyl-2-oxo-9,10-dihydropyrano[2,3-]chromen-9-yl] (Z)-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 |
| Iupac Name | [(9S,10S)-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 |
| Xlogp | 3.1 |
| Molecular Formula | C21H22O7 |
| Prediction Swissadme | 1.0 |
| Inchi Key | XGPBRZDOJDLKOT-NXIDYTHLSA-N |
| Fcsp3 | 0.3809523809523809 |
| Logs | -3.66 |
| Rotatable Bond Count | 5.0 |
| Logd | 3.002 |
| 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 | -3.0897657142857144 |
| 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-/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)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