Excoecariphenol B
PubChem CID: 57402414
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| Compound Synonyms | Excoecariphenol B, (2R,3S)-8-((2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl)sulfanyl-2-(3,4,5-trihydroxyphenyl)-3,4-dihydro-2H-chromene-3,5,7-triol, (2R,3S)-8-((2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl)sulfanyl-2-(3,4,5-trihydroxyphenyl)-3,4-dihydro-2H-chromene-3,5,7-triol, (2R,3S)-8-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanyl-2-(3,4,5-trihydroxyphenyl)-3,4-dihydro-2H-chromene-3,5,7-triol, (2R,3S)-8-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanyl-2-(3,4,5-trihydroxyphenyl)-3,4-dihydro-2H-chromene-3,5,7-triol, CHEMBL1939395 |
|---|---|
| Topological Polar Surface Area | 246.0 |
| Hydrogen Bond Donor Count | 10.0 |
| Heavy Atom Count | 34.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 676.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 7.0 |
| Iupac Name | (2R,3S)-8-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanyl-2-(3,4,5-trihydroxyphenyl)-3,4-dihydro-2H-chromene-3,5,7-triol |
| Prediction Hob | 0.0 |
| Xlogp | -0.6 |
| Molecular Formula | C21H24O12S |
| Prediction Swissadme | 0.0 |
| Inchi Key | BCPOHOIRHSEQOB-LJGLQDHOSA-N |
| Fcsp3 | 0.4285714285714285 |
| Logs | -2.012 |
| Rotatable Bond Count | 4.0 |
| Logd | -0.266 |
| Compound Name | Excoecariphenol B |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 500.099 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 500.099 |
| Hydrogen Bond Acceptor Count | 13.0 |
| Molecular Weight | 500.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 7.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.5873400705882355 |
| Inchi | InChI=1S/C21H24O12S/c22-5-13-15(29)16(30)17(31)21(32-13)34-20-12(27)4-8(23)7-3-11(26)18(33-19(7)20)6-1-9(24)14(28)10(25)2-6/h1-2,4,11,13,15-18,21-31H,3,5H2/t11-,13+,15+,16-,17+,18+,21-/m0/s1 |
| Smiles | C1[C@@H]([C@H](OC2=C1C(=CC(=C2S[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)O)O)C4=CC(=C(C(=C4)O)O)O)O |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Excoecaria Agallocha (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all