Phellinstatin
PubChem CID: 54728876
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| Compound Synonyms | Phellinstatin, CHEMBL1682259, (2S,3S)-2-(3,4-dihydroxyphenyl)-6-((E)-2-(2-(6-((E)-2-(3,4-dihydroxyphenyl)ethenyl)-4-hydroxy-2-oxopyran-3-yl)-4,5-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-[2-[6-[(E)-2-(3,4-dihydroxyphenyl)ethenyl]-4-hydroxy-2-oxopyran-3-yl]-4,5-dihydroxyphenyl]ethenyl]-3-(4-hydroxy-6-oxopyran-2-yl)-2,3-dihydrofuro[3,2-c]pyran-4-one, CHEBI:216099, DTXSID001045720, BDBM50338300, Q15634150, (2S,3S)-2-(3,4-dihydroxyphenyl)-6-[(E)-2-[2-[6-[(E)-2-(3,4-dihydroxyphenyl)ethenyl]-4-hydroxy-2-oxopyran-3-yl]-4,5-dihydroxyphenyl]ethenyl]-3-(4-hydroxy-6-oxopyran-2-yl)-2,3-dihydrouro[3,2-c]pyran-4-one |
|---|---|
| Topological Polar Surface Area | 250.0 |
| Hydrogen Bond Donor Count | 8.0 |
| Heavy Atom Count | 54.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1810.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Uniprot Id | Q6GI75 |
| Iupac Name | (2S,3S)-2-(3,4-dihydroxyphenyl)-6-[(E)-2-[2-[6-[(E)-2-(3,4-dihydroxyphenyl)ethenyl]-4-hydroxy-2-oxopyran-3-yl]-4,5-dihydroxyphenyl]ethenyl]-3-(4-hydroxy-6-oxopyran-2-yl)-2,3-dihydrofuro[3,2-c]pyran-4-one |
| Prediction Hob | 0.0 |
| Xlogp | 4.0 |
| Molecular Formula | C39H26O15 |
| Prediction Swissadme | 0.0 |
| Inchi Key | KAEWYNFUJFCGQA-UPSVAIHWSA-N |
| Fcsp3 | 0.0512820512820512 |
| Logs | -3.514 |
| Rotatable Bond Count | 7.0 |
| Logd | 2.116 |
| Compound Name | Phellinstatin |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 734.127 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 734.127 |
| Hydrogen Bond Acceptor Count | 15.0 |
| Molecular Weight | 734.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 2.0 |
| Esol | -2.6934897333333363 |
| Inchi | InChI=1S/C39H26O15/c40-20-12-31(53-33(48)13-20)35-36-32(54-37(35)19-4-8-25(42)27(44)11-19)15-22(52-39(36)50)6-3-18-10-28(45)29(46)16-23(18)34-30(47)14-21(51-38(34)49)5-1-17-2-7-24(41)26(43)9-17/h1-16,35,37,40-47H/b5-1+,6-3+/t35-,37+/m0/s1 |
| Smiles | C1=CC(=C(C=C1/C=C/C2=CC(=C(C(=O)O2)C3=CC(=C(C=C3/C=C/C4=CC5=C([C@@H]([C@H](O5)C6=CC(=C(C=C6)O)O)C7=CC(=CC(=O)O7)O)C(=O)O4)O)O)O)O)O |
| Nring | 7.0 |
| Defined Bond Stereocenter Count | 2.0 |
- 1. Outgoing r'ship
FOUND_INto/from Commiphora Mukul (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Tanacetum Parthenium (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all