Medioresinol dimethyl ether
PubChem CID: 169234
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| Compound Synonyms | Magnolin, 31008-18-1, (+)-magnolin, 95DA2NWV8P, (+/-)-Magnolin, (1s,3ar,4s,6ar)-1-(3,4-dimethoxyphenyl)-4-(3,4,5-trimethoxyphenyl)tetrahydro-1h,3h-furo[3,4-c]furan, 1H,3H-Furo[3,4-c]furan, 1-(3,4-dimethoxyphenyl)tetrahydro-4-(3,4,5-trimethoxyphenyl)-, (1S,3aR,4S,6aR)-, 1275595-33-9, CHEMBL519926, MEDIORESINOL DIMETHYL ETHER, (3S,3aR,6S,6aR)-3-(3,4-dimethoxyphenyl)-6-(3,4,5-trimethoxyphenyl)-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]furan, (1S,3AR,4S,6AR)-1-(3,4-DIMETHOXYPHENYL)-4-(3,4,5-TRIMETHOXYPHENYL)-HEXAHYDROFURO(3,4-C)FURAN, (1S,3aR,4S,6aR)-1-(3,4-dimethoxyphenyl)-4-(3,4,5-trimethoxyphenyl)-hexahydrofuro[3,4-c]furan, 1H,3H-FURO(3,4-C)FURAN, 1-(3,4-DIMETHOXYPHENYL)TETRAHYDRO-4-(3,4,5-TRIMETHOXYPHENYL)-, (1S,3AR,4S,6AR)-, Magnolin (Standard), MFCD07783722, UNII-95DA2NWV8P, SCHEMBL18013408, HY-N1374R, DTXSID10953134, 41689-51-4, HY-N1374, BDBM50541534, s9102, AKOS015896749, CCG-268841, CS-6942, XM73931, 1ST14741, AC-34491, AS-74802, 1-(3,4-dimethoxyphenyl)-4-(3,4,5-trimethoxyphenyl)perhydrofuro[3,4-c]furan, 1-(3,4-Dimethoxyphenyl)-4-(3,4,5-trimethoxyphenyl)tetrahydro-1H,3H-furo[3,4-c]furan, (1S-(1.ALPHA.,3A.ALPHA.,4.ALPHA.,6A.ALPHA.))-1H,3H-FURO(3,4-C)FURAN, 1.ALPHA.-(3,4-DIMETHOXYPHENYL)-3A.ALPHA.,4,6,6A.ALPHA.-TETRAHYDRO-4.ALPHA.-(3,4,5-TRIMETHOXYPHENYL)-, (+)-, (1S-(1alpha,3Aalpha,4alpha,6Aalpha))-1H,3H-FURO(3,4-C)FURAN, 1alpha-(3,4-DIMETHOXYPHENYL)-3Aalpha,4,6,6Aalpha-TETRAHYDRO-4alpha-(3,4,5-TRIMETHOXYPHENYL)-, (+)-, 1H,3H-Furo(3,4-c)furan, 1-(3,4-dimethoxyphenyl)tetrahydro-4-(3,4,5-trimethoxyphenyl)-, (1S-(1alpha,3alpha,4alpha,6aalpha))- |
|---|---|
| Topological Polar Surface Area | 64.599 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 30.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 532.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 4.0 |
| Uniprot Id | P22303 |
| Iupac Name | (3S,3aR,6S,6aR)-3-(3,4-dimethoxyphenyl)-6-(3,4,5-trimethoxyphenyl)-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]furan |
| Prediction Hob | 1.0 |
| Target Id | NPT204 |
| Xlogp | 2.9 |
| Molecular Formula | C23H28O7 |
| Prediction Swissadme | 1.0 |
| Inchi Key | MFIHSKBTNZNJIK-RZTYQLBFSA-N |
| Fcsp3 | 0.4782608695652174 |
| Logs | -4.009 |
| Rotatable Bond Count | 7.0 |
| Logd | 3.2 |
| Compound Name | Medioresinol dimethyl ether |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 416.184 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 416.184 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 416.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 4.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.089414000000001 |
| Inchi | InChI=1S/C23H28O7/c1-24-17-7-6-13(8-18(17)25-2)21-15-11-30-22(16(15)12-29-21)14-9-19(26-3)23(28-5)20(10-14)27-4/h6-10,15-16,21-22H,11-12H2,1-5H3/t15-,16-,21+,22+/m0/s1 |
| Smiles | COC1=C(C=C(C=C1)[C@@H]2[C@H]3CO[C@@H]([C@H]3CO2)C4=CC(=C(C(=C4)OC)OC)OC)OC |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Acorus Calamus (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Magnolia Biondii (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 3. Outgoing r'ship
FOUND_INto/from Magnolia Denudata (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 4. Outgoing r'ship
FOUND_INto/from Magnolia Fargesii (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 5. Outgoing r'ship
FOUND_INto/from Magnolia Kobus (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 6. Outgoing r'ship
FOUND_INto/from Magnolia Salicifolia (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 7. Outgoing r'ship
FOUND_INto/from Magnolia Sprengeri (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 8. Outgoing r'ship
FOUND_INto/from Oenothera Odorata (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 9. Outgoing r'ship
FOUND_INto/from Scenedesmus Basiliensis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 10. Outgoing r'ship
FOUND_INto/from Vitex Peduncularis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all