Hypholomine B
PubChem CID: 54730031
Connections displayed (default: 10).
Loading graph...
| Compound Synonyms | HYPHOLOMINE B, CHEMBL1682260, (2S,3S)-2-(3,4-dihydroxyphenyl)-6-((E)-2-(3,4-dihydroxyphenyl)ethenyl)-3-(4-hydroxy-6-oxopyran-2-yl)-2,3-dihydrofuro(3,2-c)pyran-4-one, (2S,3S)-2-(3,4-dihydroxyphenyl)-6-[(E)-2-(3,4-dihydroxyphenyl)ethenyl]-3-(4-hydroxy-6-oxopyran-2-yl)-2,3-dihydrofuro[3,2-c]pyran-4-one, DTXSID701045721, 62350-94-1, BDBM50338301 |
|---|---|
| Topological Polar Surface Area | 163.0 |
| Hydrogen Bond Donor Count | 5.0 |
| Heavy Atom Count | 36.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1080.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Uniprot Id | Q6GI75, B4URF0 |
| Iupac Name | (2S,3S)-2-(3,4-dihydroxyphenyl)-6-[(E)-2-(3,4-dihydroxyphenyl)ethenyl]-3-(4-hydroxy-6-oxopyran-2-yl)-2,3-dihydrofuro[3,2-c]pyran-4-one |
| Prediction Hob | 0.0 |
| Xlogp | 2.6 |
| Molecular Formula | C26H18O10 |
| Prediction Swissadme | 0.0 |
| Inchi Key | CGMQDMKDINCGOB-NJYVMNEESA-N |
| Fcsp3 | 0.0769230769230769 |
| Logs | -4.027 |
| Rotatable Bond Count | 4.0 |
| Logd | 2.103 |
| Compound Name | Hypholomine B |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 490.09 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 490.09 |
| Hydrogen Bond Acceptor Count | 10.0 |
| Molecular Weight | 490.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -1.7869373333333347 |
| Inchi | InChI=1S/C26H18O10/c27-14-9-20(35-22(32)10-14)23-24-21(36-25(23)13-3-6-17(29)19(31)8-13)11-15(34-26(24)33)4-1-12-2-5-16(28)18(30)7-12/h1-11,23,25,27-31H/b4-1+/t23-,25+/m0/s1 |
| Smiles | C1=CC(=C(C=C1/C=C/C2=CC3=C([C@@H]([C@H](O3)C4=CC(=C(C=C4)O)O)C5=CC(=CC(=O)O5)O)C(=O)O2)O)O |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Commiphora Mukul (Plant) Rel Props:Source_db:npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Tanacetum Parthenium (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all