Gneyulin B
PubChem CID: 46210600
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| Compound Synonyms | Gneyulin B, CHEMBL1097908, 4-((2R,3R)-3-(3,5-dihydroxyphenyl)-5-((2R,3R)-3-(3,5-dihydroxyphenyl)-4-hydroxy-6-(6-hydroxy-1-benzofuran-2-yl)-2,3-dihydro-1-benzofuran-2-yl)-6-hydroxy-2,3-dihydro-1-benzofuran-2-yl)benzene-1,3-diol, 4-[(2R,3R)-3-(3,5-dihydroxyphenyl)-5-[(2R,3R)-3-(3,5-dihydroxyphenyl)-4-hydroxy-6-(6-hydroxy-1-benzofuran-2-yl)-2,3-dihydro-1-benzofuran-2-yl]-6-hydroxy-2,3-dihydro-1-benzofuran-2-yl]benzene-1,3-diol, BDBM50316419 |
|---|---|
| Topological Polar Surface Area | 214.0 |
| Hydrogen Bond Donor Count | 9.0 |
| Heavy Atom Count | 54.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1270.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 4.0 |
| Uniprot Id | P31639, P13866 |
| Iupac Name | 4-[(2R,3R)-3-(3,5-dihydroxyphenyl)-5-[(2R,3R)-3-(3,5-dihydroxyphenyl)-4-hydroxy-6-(6-hydroxy-1-benzofuran-2-yl)-2,3-dihydro-1-benzofuran-2-yl]-6-hydroxy-2,3-dihydro-1-benzofuran-2-yl]benzene-1,3-diol |
| Prediction Hob | 0.0 |
| Target Id | NPT641, NPT640 |
| Xlogp | 6.8 |
| Molecular Formula | C42H30O12 |
| Prediction Swissadme | 0.0 |
| Inchi Key | HGGUGLARKRGHTC-IASBXJNJSA-N |
| Fcsp3 | 0.0952380952380952 |
| Logs | -4.643 |
| Rotatable Bond Count | 5.0 |
| Logd | 3.625 |
| Compound Name | Gneyulin B |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 726.174 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 726.174 |
| Hydrogen Bond Acceptor Count | 12.0 |
| Molecular Weight | 726.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 4.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -8.808722444444447 |
| Inchi | InChI=1S/C42H30O12/c43-22-3-4-28(31(49)14-22)41-38(20-5-24(45)12-25(46)6-20)30-16-29(32(50)17-36(30)53-41)42-39(21-7-26(47)13-27(48)8-21)40-33(51)9-19(11-37(40)54-42)34-10-18-1-2-23(44)15-35(18)52-34/h1-17,38-39,41-51H/t38-,39-,41+,42+/m1/s1 |
| Smiles | C1=CC2=C(C=C1O)OC(=C2)C3=CC(=C4[C@H]([C@@H](OC4=C3)C5=CC6=C(C=C5O)O[C@H]([C@@H]6C7=CC(=CC(=C7)O)O)C8=C(C=C(C=C8)O)O)C9=CC(=CC(=C9)O)O)O |
| Nring | 9.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Gnetum Gnemonoides (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all