Dihydromethysticin
PubChem CID: 88308
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| Compound Synonyms | Dihydromethysticin, 19902-91-1, (+)-Dihydromethysticin, 7,8-Dihydromethysticin, Methysticin, 7,8-dihydro-, Dihydromethysticin (VAN), NSC 112159, 2H-Pyran-2-one, 6-[2-(1,3-benzodioxol-5-yl)ethyl]-5,6-dihydro-4-methoxy-, (6S)-, UNII-FZ66MQ73GS, FZ66MQ73GS, CCRIS 9368, NSC-112159, 2H-Pyran-2-one, 6-(2-(1,3-benzodioxol-5-yl)ethyl)-5,6-dihydro-4-methoxy-, (S)-, CHEBI:4573, (2S)-2-[2-(1,3-benzodioxol-5-yl)ethyl]-4-methoxy-2,3-dihydropyran-6-one, 2H-Pyran-2-one, 5,6-dihydro-4-methoxy-6-(3,4-(methylenedioxy)phenethyl)-, (S)-, (6S)-6-[2-(1,3-benzodioxol-5-yl)ethyl]-5,6-dihydro-4-methoxy-2H-pyran-2-one, (S)-6-(2-(benzo[d][1,3]dioxol-5-yl)ethyl)-4-methoxy-5,6-dihydro-2H-pyran-2-one, (2S)-2-(2-(1,3-BENZODIOXOL-5-YL)ETHYL)-4-METHOXY-2,3-DIHYDROPYRAN-6-ONE, DTXSID3033434, Methysticin,8-dihydro-, Dihydromethysticin (Standard), CHEMBL576066, MEGxp0_001718, DTXCID1013434, SCHEMBL14524443, ACon0_000957, ACon1_001371, HY-N0921R, DTXSID601314143, HY-N0921, MFCD00221731, NSC112159, CCG-208398, CS-4245, FD76570, NCGC00180578-01, AC-34189, AS-79324, DA-62883, (+)-Dihydromethysticin, analytical standard, NS00097366, C09926, SR-05000002272, Q5276438, SR-05000002272-2, BRD-K87171303-001-01-2, 2H-Pyran-2-one,3-benzodioxol-5-yl)ethyl]-5,6-dihydro-4-methoxy-, (S)-, 2H-Pyran-2-one, 6-(2-(1,3-benzodioxol-5-yl)ethyl)-5,6-dihydro-4-methoxy-, (S)-(9CI), 2H-Pyran-2-one,6-dihydro-4-methoxy-6-[3,4-(methylenedioxy)phenethyl]-, (S)- |
|---|---|
| Topological Polar Surface Area | 54.0 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 20.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 392.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 1.0 |
| Uniprot Id | O42275, P81908 |
| Iupac Name | (2S)-2-[2-(1,3-benzodioxol-5-yl)ethyl]-4-methoxy-2,3-dihydropyran-6-one |
| Prediction Hob | 1.0 |
| Xlogp | 2.6 |
| Molecular Formula | C15H16O5 |
| Prediction Swissadme | 1.0 |
| Inchi Key | RSIWXFIBHXYNFM-NSHDSACASA-N |
| Fcsp3 | 0.4 |
| Logs | -3.778 |
| Rotatable Bond Count | 4.0 |
| Logd | 3.232 |
| Compound Name | Dihydromethysticin |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 276.1 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 276.1 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 276.28 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.1237856 |
| Inchi | InChI=1S/C15H16O5/c1-17-12-7-11(20-15(16)8-12)4-2-10-3-5-13-14(6-10)19-9-18-13/h3,5-6,8,11H,2,4,7,9H2,1H3/t11-/m0/s1 |
| Smiles | COC1=CC(=O)O[C@H](C1)CCC2=CC3=C(C=C2)OCO3 |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Piper Methysticum (Plant) Rel Props:Source_db:npass_chem_all