Methysticin
PubChem CID: 5281567
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| Compound Synonyms | Methysticin, Kavatin, 495-85-2, Kavahin, (+)-Methysticin, Methylsticin, NSC 112158, UNII-M832AIJ6HX, M832AIJ6HX, BRN 0091701, CCRIS 9370, DTXSID5033674, (2R)-2-[(E)-2-(1,3-benzodioxol-5-yl)ethenyl]-4-methoxy-2,3-dihydropyran-6-one, NSC-112158, (R)-5,6-Dihydro-4-methoxy-6-(3,4-(methylenedioxy)styryl)-2H-pyran-2-one, (R,E)-6-(2-(benzo[d][1,3]dioxol-5-yl)vinyl)-4-methoxy-5,6-dihydro-2H-pyran-2-one, (R-(E))-6-(2-(1,3-Benzodioxol-5-yl)ethenyl)-5,6-dihydro-4-methoxy-2H-pyran-2-one, CHEBI:6895, DTXCID3013674, 5-19-10-00456 (Beilstein Handbook Reference), 4-Methoxy-6-(beta-(3',4'-methylenedioxyphenyl)vinyl)-5,6-dihydro-alpha-pyrone, 5-Hydroxy-3-methoxy-7-(3,4-(methylenedioxy)phenyl)-2,6-heptadienoic acid gamma-lactone, 2H-Pyran-2-one, 5,6-dihydro-4-methoxy-6-(3,4-(methylenedioxy)styryl)-, (R)-, 2H-Pyran-2-one, 6-(2-(1,3-benzodioxol-5-yl)ethenyl)-5,6-dihydro-4-methoxy-, (R-(E))-, 6-(3',4'-METHYLENEDIOXYSTYRYL)-4-METHOXY-5,6-DIHYDRO-2H-PYRAN-2-ONE, (6R)-6-((1E)-2-(1,3-BENZODIOXOL-5-YL)ETHENYL)-5,6-DIHYDRO-4-METHOXY-2H-PYRAN-2-ONE, 2H-Pyran-2-one,6-[(1E)-2-(1,3-benzodioxol-5-yl)ethenyl]-5,6-dihydro-4-methoxy-, (6R)-, 20697-20-5, R-(+)-Methysticin, Methylsticin (Standard), METHYSTICIN [MI], CHEMBL579224, SCHEMBL1393508, HY-N2465R, Tox21_200901, NSC112158, AKOS030573530, FM69761, 2H-Pyran-2-one, 5,6-dihydro-4-methoxy-6-(3,4-(methylenedioxy)styryl)-, (R)- (VAN), NCGC00091903-01, NCGC00091903-02, NCGC00258455-01, AC-34499, CAS-495-85-2, DA-55436, DA-75502, C09952, A827756, Q3333720, (2R)-2-[(E)-2-(1,3-benzodioxol-5-yl)vinyl]-4-methoxy-2,3-dihydropyran-6-one, (6R)-6-[(E)-2-(1,3-benzodioxol-5-yl)vinyl]-4-methoxy-5,6-dihydro-2H-pyran-2-one, 2H-Pyran-2-one,3-benzodioxol-5-yl)ethenyl]-5,6-dihydro-4-methoxy-, [R-(E)]-, 2H-Pyran-2-one,6-dihydro-4-methoxy-6-[3,4-(methylenedioxy)styryl]-, (+)-, 2H-Pyran-2-one,6-dihydro-4-methoxy-6-[3,4-(methylenedioxy)styryl]-, (R)- |
|---|---|
| Topological Polar Surface Area | 54.0 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 20.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 428.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 1.0 |
| Iupac Name | (2R)-2-[(E)-2-(1,3-benzodioxol-5-yl)ethenyl]-4-methoxy-2,3-dihydropyran-6-one |
| Prediction Hob | 1.0 |
| Target Id | NPT93, NPT210, NPT94, NPT539, NPT109 |
| Xlogp | 2.4 |
| Molecular Formula | C15H14O5 |
| Prediction Swissadme | 1.0 |
| Inchi Key | GTEXBOVBADJOQH-FWEMWIAWSA-N |
| Fcsp3 | 0.2666666666666666 |
| Logs | -3.817 |
| Rotatable Bond Count | 3.0 |
| Logd | 2.773 |
| Compound Name | Methysticin |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 274.084 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 274.084 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 274.27 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -3.0512864000000004 |
| Inchi | InChI=1S/C15H14O5/c1-17-12-7-11(20-15(16)8-12)4-2-10-3-5-13-14(6-10)19-9-18-13/h2-6,8,11H,7,9H2,1H3/b4-2+/t11-/m0/s1 |
| Smiles | COC1=CC(=O)O[C@H](C1)/C=C/C2=CC3=C(C=C2)OCO3 |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Piper Methysticum (Plant) Rel Props:Source_db:cmaup_ingredients