Manassantin B
PubChem CID: 10439828
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| Compound Synonyms | Manassantin B, 88497-88-5, CHEBI:66664, DTXSID60904893, (1R,2R)-1-(1,3-benzodioxol-5-yl)-2-{4-[(2S,3R,4R,5S)-5-(4-{[(1R,2R)-1-(3,4-dimethoxyphenyl)-1-hydroxypropan-2-yl]oxy}-3-methoxyphenyl)-3,4-dimethyltetrahydrofuran-2-yl]-2-methoxyphenoxy}propan-1-ol, (1R,2R)-1-(1,3-benzodioxol-5-yl)-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-(Benzo[d][1,3]dioxol-5-yl)-2-(4-((2S,3R,4R,5S)-5-(4-(((1R,2R)-1-(3,4-dimethoxyphenyl)-1-hydroxypropan-2-yl)oxy)-3-methoxyphenyl)-3,4-dimethyltetrahydrofuran-2-yl)-2-methoxyphenoxy)propan-1-ol, (1R,2R)-1-(1,3-benzodioxol-5-yl)-2-(4-((2S,3R,4R,5S)-5-(4-(((1R,2R)-1-(3,4-dimethoxyphenyl)-1-hydroxypropan-2-yl)oxy)-3-methoxyphenyl)-3,4-dimethyltetrahydrofuran-2-yl)-2-methoxyphenoxy)propan-1-ol, (1R,2R)-1-(1,3-benzodioxol-5-yl)-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, Manassantin B , HPLC Grade, CHEMBL461308, SCHEMBL16442136, DTXCID601334002, HY-N8225, BDBM50478400, MFCD32068060, AKOS040762019, FS-6844, DA-65236, CS-0140376, Q27135283, (1R,2R)-1-(1,3-benzodioxol-5-yl)-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 |
|---|---|
| Topological Polar Surface Area | 124.0 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 52.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1080.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 8.0 |
| Uniprot Id | Q99814, P35610, O75908 |
| Iupac Name | (1R,2R)-1-(1,3-benzodioxol-5-yl)-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 |
| Prediction Hob | 0.0 |
| Target Id | NPT1214 |
| Xlogp | 6.7 |
| Molecular Formula | C41H48O11 |
| Prediction Swissadme | 0.0 |
| Inchi Key | GSWZMFDCPMPHDL-FZBBBUCASA-N |
| Fcsp3 | 0.4146341463414634 |
| Logs | -6.945 |
| Rotatable Bond Count | 14.0 |
| Logd | 4.693 |
| Compound Name | Manassantin B |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 716.32 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 716.32 |
| Hydrogen Bond Acceptor Count | 11.0 |
| Molecular Weight | 716.8 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 8.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -7.916547261538463 |
| Inchi | InChI=1S/C41H48O11/c1-22-23(2)41(29-12-16-33(36(20-29)47-8)51-25(4)39(43)27-10-14-31-37(18-27)49-21-48-31)52-40(22)28-11-15-32(35(19-28)46-7)50-24(3)38(42)26-9-13-30(44-5)34(17-26)45-6/h9-20,22-25,38-43H,21H2,1-8H3/t22-,23-,24-,25-,38+,39+,40+,41+/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=CC4=C(C=C3)OCO4)O)OC)C5=CC(=C(C=C5)O[C@H](C)[C@@H](C6=CC(=C(C=C6)OC)OC)O)OC)C |
| Nring | 6.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Saururus Cernuus (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Saururus Chinensis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all