Aschantin
PubChem CID: 122643
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| Compound Synonyms | Aschantin, (+)-Aschantin, 13060-15-6, 5-[(3S,3aR,6S,6aR)-6-(3,4,5-trimethoxyphenyl)-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]furan-3-yl]-1,3-benzodioxole, DTXSID00156632, 1,3-Benzodioxole, 5-(tetrahydro-4-(3,4,5-(trimethoxyphenyl)-1H,3H-furo(3,4-c)furan-1-yl))-, (1S-(1alpha,3aalpha,4alpha,6aalpha))-, 1,3-Benzodioxole, 5-[tetrahydro-4-(3,4,5-trimethoxyphenyl)-1H,3H-furo[3,4-c]furan-1-yl]-, (1S,3aR,4S,6aR)-, 5-(Tetrahydro-4-(3,4,5-(trimethoxyphenyl)-1H,3H-furo(3,4-c)furan-1-yl))-1,3-benzodioxole (1S-(1alpha,3aalpha,4alpha,6aalpha))-, 1,3-Benzodioxole, 5-(tetrahydro-4-(3,4,5-trimethoxyphenyl)-1H,3H-furo(3,4-c)furan-1-yl)-, (1S,3aR,4S,6aR)-, 5-((3S,3aR,6S,6aR)-6-(3,4,5-trimethoxyphenyl)-1,3,3a,4,6,6a-hexahydrofuro(3,4-c)furan-3-yl)-1,3-benzodioxole, MEGxp0_000713, DTXCID1079123, SCHEMBL17969446, ACon1_000607, CHEBI:229060, 1,3-Benzodioxole, 5-[tetrahydro-4-(3,4,5-trimethoxyphenyl)-1H,3H-furo[3,4-c]furan-1-yl]-, [1S-(1.alpha.,3a.alpha.,4.alpha.,6a.alpha.)]-, 1H,3H-Furo[3,4-c]furan, 3a.beta.,4,6,6a.beta.-tetrahydro-1.beta.-[3,4-(methylenedioxy)phenyl]-4.beta.-(3,4,5-trimethoxyphenyl)-, 5-((1S,3aR,4S,6aR)-4-(3,4,5-Trimethoxyphenyl)hexahydrofuro(3,4-c)furan-1-yl)benzo(d)(1,3)dioxole, 5-((1S,3aR,4S,6aR)-4-(3,4,5-Trimethoxyphenyl)hexahydrofuro[3,4-c]furan-1-yl)benzo[d][1,3]dioxole, HY-N10754, AKOS040736022, NCGC00168917-01, 5-((1S,3aR,4S,6aR)-4-(3,4,5-trimethoxyphenyl)tetrahydro-1H,3H-furo[3,4-c]furan-1-yl)benzo[d][1,3]dioxole, DA-50735, CS-0635635, C17845, BRD-K09922030-001-01-3, 1,3-Benzodioxole, 5-(tetrahydro-4-(3,4,5-trimethoxyphenyl)-1H,3H-furo(3,4-c)furan-1-yl)-, (1S-(1alpha,3aalpha,4alpha,6aalpha))-, 1H,3H-Furo(3,4-c)furan, 3abeta,4,6,6abeta-tetrahydro-1beta-(3,4-(methylenedioxy)phenyl)-4beta-(3,4,5-trimethoxyphenyl)-, 5-[(3S,3aR,6S,6aR)-6-(3,4,5-trimethoxyphenyl)-1,3,3a,4,6,6a-hexahydrouro[3,4-c]uran-3-yl]-1,3-benzodioxole |
|---|---|
| Topological Polar Surface Area | 64.599 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 29.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 545.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 4.0 |
| Iupac Name | 5-[(3S,3aR,6S,6aR)-6-(3,4,5-trimethoxyphenyl)-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]furan-3-yl]-1,3-benzodioxole |
| Prediction Hob | 1.0 |
| Xlogp | 2.8 |
| Molecular Formula | C22H24O7 |
| Prediction Swissadme | 1.0 |
| Inchi Key | ONDWGDNAFRAXCN-VUEDXXQZSA-N |
| Fcsp3 | 0.4545454545454545 |
| Logs | -4.802 |
| Rotatable Bond Count | 5.0 |
| Logd | 3.337 |
| Compound Name | Aschantin |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 400.152 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 400.152 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 400.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 4.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.050254296551725 |
| Inchi | InChI=1S/C22H24O7/c1-23-18-7-13(8-19(24-2)22(18)25-3)21-15-10-26-20(14(15)9-27-21)12-4-5-16-17(6-12)29-11-28-16/h4-8,14-15,20-21H,9-11H2,1-3H3/t14-,15-,20+,21+/m0/s1 |
| Smiles | COC1=CC(=CC(=C1OC)OC)[C@@H]2[C@H]3CO[C@@H]([C@H]3CO2)C4=CC5=C(C=C4)OCO5 |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Magnolia Biondii (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all