Manassantin A
PubChem CID: 15605952
Connections displayed (default: 10).
Loading graph...
| Compound Synonyms | Manassantin A, 88497-87-4, CHEBI:66663, (1R,2R,1'R,2'R)-2,2'-{[(2S,3R,4R,5S)-3,4-dimethyltetrahydrofuran-2,5-diyl]bis[(2-methoxybenzene-4,1-diyl)oxy]}bis[1-(3,4-dimethoxyphenyl)propan-1-ol], (1R,1'R,2R,2'R)-2,2'-((((2S,3R,4R,5S)-3,4-Dimethyltetrahydrofuran-2,5-diyl)bis(2-methoxy-4,1-phenylene))bis(oxy))bis(1-(3,4-dimethoxyphenyl)propan-1-ol), Benzenemethanol, alpha,alpha'-[[(2S,3R,4R,5S)-tetrahydro-3,4-dimethyl-2,5-furandiyl]bis[(2-methoxy-4,1-phenylene)oxy-(1R)-ethylidene]]bis[3,4-dimethoxy-, (alphaR,alpha'R)-, (1R,2R)-1-(3,4-dimethoxyphenyl)-2-(4-((2S,3R,4R,5S)-5-(4-((1R,2R)-1-(3,4-dimethoxyphenyl)-1-hydroxypropan-2-yl)oxy-3-methoxyphenyl)-3,4-dimethyloxolan-2-yl)-2-methoxyphenoxy)propan-1-ol, (1R,2R)-1-(3,4-dimethoxyphenyl)-2-[4-[(2S,3R,4R,5S)-5-[4-[(1R,2R)-1-(3,4-dimethoxyphenyl)-1-hydroxypropan-2-yl]oxy-3-methoxyphenyl]-3,4-dimethyloxolan-2-yl]-2-methoxyphenoxy]propan-1-ol, (1R,2R,1'R,2'R)-2,2'-(((2S,3R,4R,5S)-3,4-dimethyltetrahydrofuran-2,5-diyl)bis((2-methoxybenzene-4,1-diyl)oxy))bis(1-(3,4-dimethoxyphenyl)propan-1-ol), (alphaR,alpha'R)-alpha,alpha'-(((2S,3R,4R,5S)-Tetrahydro-3,4-dimethyl-2,5-furandiyl)bis((2-methoxy-4,1-phenylene)oxy-(1R)-ethylidene))bis(3,4-dimethoxybenzenemethanol), (alphaR,alpha'R)-alpha,alpha'-[[(2S,3R,4R,5S)-Tetrahydro-3,4-dimethyl-2,5-furandiyl]bis[(2-methoxy-4,1-phenylene)oxy-(1R)-ethylidene]]bis[3,4-dimethoxybenzenemethanol], CHEMBL550919, SCHEMBL16442135, AKOS040762018, CS-0132838, Q27135282, (1R,2R)-1-(3,4-dimethoxyphenyl)-2-[4-[(2S,3R,4R,5S)-5-[4-[(1R,2R)-2-(3,4-dimethoxyphenyl)-2-hydroxy-1-methyl-ethoxy]-3-methoxy-phenyl]-3,4-dimethyl-tetrahydrofuran-2-yl]-2-methoxy-phenoxy]propan-1-ol, Manassantin A, Benzenemethanol, a,a'-[[(2S,3R,4R,5S)-tetrahydro-3,4-dimethyl-2,5-furandiyl]bis[(2-methoxy-4,1-phenylene)oxy-(1R)-ethylidene]]bis[3,4-dimethoxy-, (aR,a'R)-, (-)-Manassantin A, HNP 98701C, Manassantin A, Saucernetin A |
|---|---|
| Topological Polar Surface Area | 124.0 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 53.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 986.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 8.0 |
| Iupac Name | (1R,2R)-1-(3,4-dimethoxyphenyl)-2-[4-[(2S,3R,4R,5S)-5-[4-[(1R,2R)-1-(3,4-dimethoxyphenyl)-1-hydroxypropan-2-yl]oxy-3-methoxyphenyl]-3,4-dimethyloxolan-2-yl]-2-methoxyphenoxy]propan-1-ol |
| Nih Violation | False |
| Prediction Hob | 0.0 |
| Xlogp | 6.8 |
| Is Pains | False |
| Molecular Formula | C42H52O11 |
| Prediction Swissadme | 0.0 |
| Inchi Key | ZGXXNVOBEIRACL-VOGCUZRYSA-N |
| Fcsp3 | 0.4285714285714285 |
| Rotatable Bond Count | 16.0 |
| Compound Name | Manassantin A |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 732.351 |
| Formal Charge | 0.0 |
| Brenk Violation | False |
| Monoisotopic Mass | 732.351 |
| Hydrogen Bond Acceptor Count | 11.0 |
| Molecular Weight | 732.9 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 8.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -7.959469739622644 |
| Inchi | InChI=1S/C42H52O11/c1-23-24(2)42(30-14-18-34(38(22-30)50-10)52-26(4)40(44)28-12-16-32(46-6)36(20-28)48-8)53-41(23)29-13-17-33(37(21-29)49-9)51-25(3)39(43)27-11-15-31(45-5)35(19-27)47-7/h11-26,39-44H,1-10H3/t23-,24-,25-,26-,39+,40+,41+,42+/m1/s1 |
| Smiles | C[C@@H]1[C@H]([C@H](O[C@@H]1C2=CC(=C(C=C2)O[C@H](C)[C@@H](C3=CC(=C(C=C3)OC)OC)O)OC)C4=CC(=C(C=C4)O[C@H](C)[C@@H](C5=CC(=C(C=C5)OC)OC)O)OC)C |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Saururus Cernuus (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Saururus Chinensis (Plant) Rel Props:Source_db:cmaup_ingredients