Radicinin
PubChem CID: 5381458
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| Compound Synonyms | Radicinin, Stemphylone, 10088-95-6, Radicinin (VAN), NSC 118343, UNII-G01Z2N575M, CCRIS 8483, (2S,3S)-3-hydroxy-2-methyl-7-[(E)-prop-1-enyl]-2,3-dihydropyrano[3,2-c]pyran-4,5-dione, G01Z2N575M, RADICININ [MI], NSC118343, NSC-118343, 1402-20-6, 2,3-Dihydro-3-alpha-hydroxy-2-beta-methyl-7-propenyl-4H,5H-pyrano(4,3-b)pyran-4,5-dione, 4H,5H-Pyrano(4,3-b)pyran-4,5-dione, 2,3-dihydro-3-alpha-hydroxy-2-beta-methyl-7-propenyl-, 2H-PYRAN-5-CARBOXYLIC ACID, 3,4-DIHYDRO-3-HYDROXY-6-(2-HYDROXY-1,3-PENTADIENYL)-2-METHYL-4-OXO-, .DELTA.-LACTONE, 4H,5H-PYRANO(4,3-B)PYRAN-4,5-DIONE, 2,3-DIHYDRO-3-HYDROXY-2-METHYL-7-((1E)-1-PROPEN-1-YL)-, (2S,3S)-, MLS002706791, 3,4-dihydro-3-hydroxy-2-methyl-7-propenyl-2H,5H- pyrano(4,3-b)pyran-4,5-dione, (2S,3S)-3-Hydroxy-2-Methyl-7-((E)-Prop-1-Enyl)-2,3-Dihydropyrano(3,2-C)Pyran-4,5-Dione, RADICININ FROM ALTERNARIA CHRYSANTHEMI, SCHEMBL1531040, SCHEMBL1531042, CHEMBL1994984, DTXSID70871946, CHEBI:183741, 2,3-Dihydro-3-.alpha.-hydroxy-2-.beta.-methyl-7-propenyl-4H,5H-pyrano(4,3-b)pyran-4,5-dione, 4H,5H-Pyrano(4,3-b)pyran-4,5-dione, 2,3-dihydro-3-.alpha.-hydroxy-2-.beta.-methyl-7-propenyl-, AKOS040747350, 2,5H-pyrano[4,3-b]pyran-4,5-dione, NCGC00488693-01, 4H,5H-Pyrano[4,3-b]pyran-4,5-dione,2,3-dihydro-3-hydroxy-2-methyl-7-[(1E)-1-propen-1-yl]-, (2S,3S)-, DA-70093, HY-113816, CS-0062918, WLN: T66 BVO GO JV&TJ D1U2 H1 IQ, Q27278392, (2S,3S)-3-hydroxy-2-methyl-7-[(E)-prop-1-enyl]-2,3-dihydropyrano[4,3-b]pyran-4,5-dione, 3,4-Dihydro-3-hydroxy-2-methyl-7-propenyl-2H,5H-pyrano(4,3-b)pyran-4,5-dione, 4H,3-b]pyran-4,5-dione, 2,3-dihydro-3.alpha.-hydroxy-2.beta.-methyl-7-propenyl-, (2S,3S)-3-hydroxy-2-methyl-7-((E)-prop-1-en-1-yl)-2,3-dihydro-4H,5H-pyrano[4,3-b]pyran-4,5-dione, (2S,3S)-3-Hydroxy-2-methyl-7-[(1E)-prop-1-en-1-yl]-2,3-dihydro-4H,5H-pyrano[4,3-b]pyran-4,5-dione, 2H-PYRAN-5-CARBOXYLIC ACID, 3,4-DIHYDRO-3-HYDROXY-6-(2-HYDROXY-1,3-PENTADIENYL)-2-METHYL-4-OXO-, DELTA-LACTONE, 4H,3-b]pyran-4,5-dione, 2,3-dihydro-3-hydroxy-2-methyl-7-(1-propenyl)-, [2S-[2.alpha.,3.beta.,7(E)]]- |
|---|---|
| Topological Polar Surface Area | 72.8 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 17.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 469.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Iupac Name | (2S,3S)-3-hydroxy-2-methyl-7-[(E)-prop-1-enyl]-2,3-dihydropyrano[3,2-c]pyran-4,5-dione |
| Prediction Hob | 1.0 |
| Xlogp | 1.1 |
| Molecular Formula | C12H12O5 |
| Prediction Swissadme | 0.0 |
| Inchi Key | SDKXGAICTNHFCN-DCJAWTJCSA-N |
| Fcsp3 | 0.3333333333333333 |
| Logs | -2.64 |
| Rotatable Bond Count | 1.0 |
| Logd | 0.415 |
| Compound Name | Radicinin |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 236.068 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 236.068 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 236.22 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -0.655559070588235 |
| Inchi | InChI=1S/C12H12O5/c1-3-4-7-5-8-9(12(15)17-7)11(14)10(13)6(2)16-8/h3-6,10,13H,1-2H3/b4-3+/t6-,10-/m0/s1 |
| Smiles | C/C=C/C1=CC2=C(C(=O)[C@H]([C@@H](O2)C)O)C(=O)O1 |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Aria Rostellata (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Chrysanthemum Morifolium (Plant) Rel Props:Source_db:npass_chem_all - 3. Outgoing r'ship
FOUND_INto/from Panzerina Lanata (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all