Manassantin B1
PubChem CID: 70685494
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| Compound Synonyms | Manassantin B1, CHEMBL2021442, BDBM50498799 |
|---|---|
| Topological Polar Surface Area | 135.0 |
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 52.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1050.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 8.0 |
| Uniprot Id | Q99814 |
| Iupac Name | 2-[(1R,2R)-1-(3,4-dimethoxyphenyl)-1-hydroxypropan-2-yl]oxy-5-[(2S,3R,4R,5S)-5-[4-[(1R,2R)-1-(3,4-dimethoxyphenyl)-1-hydroxypropan-2-yl]oxy-3-methoxyphenyl]-3,4-dimethyloxolan-2-yl]phenol |
| Prediction Hob | 0.0 |
| Xlogp | 6.5 |
| Molecular Formula | C41H50O11 |
| Prediction Swissadme | 0.0 |
| Inchi Key | BHSIFEWQADUTCG-FZBBBUCASA-N |
| Fcsp3 | 0.4146341463414634 |
| Logs | -5.532 |
| Rotatable Bond Count | 15.0 |
| Logd | 4.39 |
| Compound Name | Manassantin B1 |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 718.335 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 718.335 |
| Hydrogen Bond Acceptor Count | 11.0 |
| Molecular Weight | 718.8 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 8.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -7.743346461538462 |
| Inchi | InChI=1S/C41H50O11/c1-22-23(2)41(29-13-17-34(37(21-29)49-9)51-25(4)39(44)27-11-16-33(46-6)36(20-27)48-8)52-40(22)28-12-14-31(30(42)18-28)50-24(3)38(43)26-10-15-32(45-5)35(19-26)47-7/h10-25,38-44H,1-9H3/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=CC(=C(C=C3)OC)OC)O)O)C4=CC(=C(C=C4)O[C@H](C)[C@@H](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 Saururus Chinensis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all