Excoecariphenol A
PubChem CID: 57391949
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| Compound Synonyms | excoecariphenol A, (2R,3S)-2-(3,4-dihydroxyphenyl)-8-((2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl)sulfanyl-3,4-dihydro-2H-chromene-3,5,7-triol, (2R,3S)-2-(3,4-dihydroxyphenyl)-8-((2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl)sulfanyl-3,4-dihydro-2H-chromene-3,5,7-triol, (2R,3S)-2-(3,4-dihydroxyphenyl)-8-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanyl-3,4-dihydro-2H-chromene-3,5,7-triol, (2R,3S)-2-(3,4-dihydroxyphenyl)-8-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanyl-3,4-dihydro-2H-chromene-3,5,7-triol, CHEMBL1939394 |
|---|---|
| Topological Polar Surface Area | 226.0 |
| Hydrogen Bond Donor Count | 9.0 |
| Heavy Atom Count | 33.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 658.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 7.0 |
| Iupac Name | (2R,3S)-2-(3,4-dihydroxyphenyl)-8-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanyl-3,4-dihydro-2H-chromene-3,5,7-triol |
| Prediction Hob | 0.0 |
| Xlogp | -0.2 |
| Molecular Formula | C21H24O11S |
| Prediction Swissadme | 0.0 |
| Inchi Key | XRNFFRYGBNKQME-BCEGIGFASA-N |
| Fcsp3 | 0.4285714285714285 |
| Logs | -2.395 |
| Rotatable Bond Count | 4.0 |
| Logd | -0.094 |
| Compound Name | Excoecariphenol A |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 484.104 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 484.104 |
| Hydrogen Bond Acceptor Count | 12.0 |
| Molecular Weight | 484.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 7.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.72286070909091 |
| Inchi | InChI=1S/C21H24O11S/c22-6-14-15(28)16(29)17(30)21(31-14)33-20-13(27)5-10(24)8-4-12(26)18(32-19(8)20)7-1-2-9(23)11(25)3-7/h1-3,5,12,14-18,21-30H,4,6H2/t12-,14+,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 |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Aquilaria Agallocha (Plant) Rel Props:Reference: - 2. Outgoing r'ship
FOUND_INto/from Balsamodendron Agallocha (Plant) Rel Props:Reference: - 3. Outgoing r'ship
FOUND_INto/from Commiphora Agallocha (Plant) Rel Props:Reference: - 4. Outgoing r'ship
FOUND_INto/from Excoecaria Acerifolia (Plant) Rel Props:Reference: - 5. Outgoing r'ship
FOUND_INto/from Excoecaria Agallocha (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 6. Outgoing r'ship
FOUND_INto/from Excoecaria Aglocha (Plant) Rel Props:Reference: - 7. Outgoing r'ship
FOUND_INto/from Excoecaria Cochinchinensis (Plant) Rel Props:Reference: - 8. Outgoing r'ship
FOUND_INto/from Excoecaria Kawakamii (Plant) Rel Props:Reference: - 9. Outgoing r'ship
FOUND_INto/from Excoecaria Oppositifolia (Plant) Rel Props:Reference: