Gnetulin
PubChem CID: 56673069
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| Compound Synonyms | Gnetulin, 152340-24-4, (1E,2S,3S)-2-(3,5-dihydroxyphenyl)-3-(4-hydroxy-3-methoxyphenyl)-1-((4-hydroxy-3-methoxyphenyl)methylidene)-2,3-dihydroindene-4,6-diol, (1E,2S,3S)-2-(3,5-dihydroxyphenyl)-3-(4-hydroxy-3-methoxyphenyl)-1-[(4-hydroxy-3-methoxyphenyl)methylidene]-2,3-dihydroindene-4,6-diol, CHEMBL1818263, HY-N7524, AKOS040759440, CS-0131708 |
|---|---|
| Topological Polar Surface Area | 140.0 |
| Hydrogen Bond Donor Count | 6.0 |
| Heavy Atom Count | 38.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 810.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Iupac Name | (1E,2S,3S)-2-(3,5-dihydroxyphenyl)-3-(4-hydroxy-3-methoxyphenyl)-1-[(4-hydroxy-3-methoxyphenyl)methylidene]-2,3-dihydroindene-4,6-diol |
| Prediction Hob | 0.0 |
| Xlogp | 4.8 |
| Molecular Formula | C30H26O8 |
| Prediction Swissadme | 0.0 |
| Inchi Key | YUGHGAXRXHODHK-MGOPEXEZSA-N |
| Fcsp3 | 0.1333333333333333 |
| Logs | -3.461 |
| Rotatable Bond Count | 5.0 |
| Logd | 3.288 |
| Compound Name | Gnetulin |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 514.163 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 514.163 |
| Hydrogen Bond Acceptor Count | 8.0 |
| Molecular Weight | 514.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -6.2103544210526325 |
| Inchi | InChI=1S/C30H26O8/c1-37-26-8-15(3-5-23(26)34)7-21-22-13-20(33)14-25(36)30(22)29(16-4-6-24(35)27(11-16)38-2)28(21)17-9-18(31)12-19(32)10-17/h3-14,28-29,31-36H,1-2H3/b21-7-/t28-,29+/m0/s1 |
| Smiles | COC1=C(C=CC(=C1)/C=C/2\[C@@H]([C@H](C3=C2C=C(C=C3O)O)C4=CC(=C(C=C4)O)OC)C5=CC(=CC(=C5)O)O)O |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Gnetum Ula (Plant) Rel Props:Source_db:cmaup_ingredients