Gneyulin A
PubChem CID: 46210599
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| Compound Synonyms | Gneyulin A, CHEMBL1097907, 4-((E)-2-((2R,3R)-3-(3,5-dihydroxyphenyl)-2-((2R,3R)-2-(2,4-dihydroxyphenyl)-3-(3,5-dihydroxyphenyl)-6-hydroxy-2,3-dihydro-1-benzofuran-5-yl)-4-hydroxy-2,3-dihydro-1-benzofuran-6-yl)ethenyl)benzene-1,3-diol, 4-[(E)-2-[(2R,3R)-3-(3,5-dihydroxyphenyl)-2-[(2R,3R)-2-(2,4-dihydroxyphenyl)-3-(3,5-dihydroxyphenyl)-6-hydroxy-2,3-dihydro-1-benzofuran-5-yl]-4-hydroxy-2,3-dihydro-1-benzofuran-6-yl]ethenyl]benzene-1,3-diol, BDBM50316418 |
|---|---|
| Topological Polar Surface Area | 221.0 |
| Hydrogen Bond Donor Count | 10.0 |
| 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 | P13866, P31639 |
| Iupac Name | 4-[(E)-2-[(2R,3R)-3-(3,5-dihydroxyphenyl)-2-[(2R,3R)-2-(2,4-dihydroxyphenyl)-3-(3,5-dihydroxyphenyl)-6-hydroxy-2,3-dihydro-1-benzofuran-5-yl]-4-hydroxy-2,3-dihydro-1-benzofuran-6-yl]ethenyl]benzene-1,3-diol |
| Prediction Hob | 0.0 |
| Target Id | NPT640, NPT641 |
| Xlogp | 6.6 |
| Molecular Formula | C42H32O12 |
| Prediction Swissadme | 0.0 |
| Inchi Key | ICXRYDWDNDYFEC-LUJHVKMYSA-N |
| Fcsp3 | 0.0952380952380952 |
| Logs | -4.289 |
| Rotatable Bond Count | 6.0 |
| Logd | 3.829 |
| Compound Name | Gneyulin A |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 728.189 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 728.189 |
| Hydrogen Bond Acceptor Count | 12.0 |
| Molecular Weight | 728.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 4.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -8.619610533333335 |
| Inchi | InChI=1S/C42H32O12/c43-23-4-3-20(32(49)15-23)2-1-19-7-35(52)40-37(8-19)54-42(39(40)22-11-27(47)14-28(48)12-22)30-17-31-36(18-34(30)51)53-41(29-6-5-24(44)16-33(29)50)38(31)21-9-25(45)13-26(46)10-21/h1-18,38-39,41-52H/b2-1+/t38-,39-,41+,42+/m1/s1 |
| Smiles | C1=CC(=C(C=C1O)O)/C=C/C2=CC(=C3[C@H]([C@@H](OC3=C2)C4=CC5=C(C=C4O)O[C@H]([C@@H]5C6=CC(=CC(=C6)O)O)C7=C(C=C(C=C7)O)O)C8=CC(=CC(=C8)O)O)O |
| Nring | 8.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Gnetum Gnemonoides (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all