1-(3,4-dimethoxyphenyl)-2-[4-[(2S,3R,4R,5S)-5-[4-[2-(3,4-dimethoxyphenyl)-2-hydroxy-1-methyl-ethoxy]-3-methoxy-phenyl]-3,4-dimethyl-tetrahydrofuran-2-yl]-2-methoxy-phenoxy]propan-1-ol
PubChem CID: 44336126
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| Compound Synonyms | CHEMBL316331, Manassantin A, BDBM50147176, 1-(3,4-Dimethoxy-phenyl)-2-[4-((2S,3R,4R,5S)-5-{4-[2-(3,4-dimethoxy-phenyl)-2-hydroxy-1-methyl-ethoxy]-3-methoxy-phenyl}-3,4-dimethyl-tetrahydro-furan-2-yl)-2-methoxy-phenoxy]-propan-1-ol, 1-(3,4-dimethoxyphenyl)-2-[4-[(2S,3R,4R,5S)-5-[4-[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 | 53.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 986.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 4.0 |
| Uniprot Id | P35610, O75908 |
| Iupac Name | 1-(3,4-dimethoxyphenyl)-2-[4-[(2S,3R,4R,5S)-5-[4-[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, NPT2584 |
| Xlogp | 6.8 |
| Molecular Formula | C42H52O11 |
| Prediction Swissadme | 0.0 |
| Inchi Key | ZGXXNVOBEIRACL-JAWLWFRMSA-N |
| Fcsp3 | 0.4285714285714285 |
| Logs | -4.909 |
| Rotatable Bond Count | 16.0 |
| Logd | 4.722 |
| Compound Name | 1-(3,4-dimethoxyphenyl)-2-[4-[(2S,3R,4R,5S)-5-[4-[2-(3,4-dimethoxyphenyl)-2-hydroxy-1-methyl-ethoxy]-3-methoxy-phenyl]-3,4-dimethyl-tetrahydrofuran-2-yl]-2-methoxy-phenoxy]propan-1-ol |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 732.351 |
| Formal Charge | 0.0 |
| 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)OC(C)C(C3=CC(=C(C=C3)OC)OC)O)OC)C4=CC(=C(C=C4)OC(C)C(C5=CC(=C(C=C5)OC)OC)O)OC)C |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Houttuynia Cordata (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