Helichrysoside
PubChem CID: 5317991
Connections displayed (default: 10).
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| Compound Synonyms | Helichrysoside, [(2R,3S,4S,5R,6S)-6-[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxochromen-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl (E)-3-(4-hydroxyphenyl)prop-2-enoate, 56343-26-1, CHEMBL437553, AKOS040763181, quercetin 3-O-(6'-O-p-coumaroyl)-glucoside |
|---|---|
| Topological Polar Surface Area | 233.0 |
| Hydrogen Bond Donor Count | 8.0 |
| Heavy Atom Count | 44.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1090.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Uniprot Id | O42713 |
| Iupac Name | [(2R,3S,4S,5R,6S)-6-[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxochromen-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl (E)-3-(4-hydroxyphenyl)prop-2-enoate |
| Prediction Hob | 0.0 |
| Xlogp | 2.1 |
| Molecular Formula | C30H26O14 |
| Prediction Swissadme | 0.0 |
| Inchi Key | NBAZENYUDPJQIH-DVQXAVRRSA-N |
| Fcsp3 | 0.2 |
| Logs | -2.857 |
| Rotatable Bond Count | 8.0 |
| Logd | 0.784 |
| Compound Name | Helichrysoside |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 610.132 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 610.132 |
| Hydrogen Bond Acceptor Count | 14.0 |
| Molecular Weight | 610.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -4.431148800000003 |
| Inchi | InChI=1S/C30H26O14/c31-15-5-1-13(2-6-15)3-8-22(36)41-12-21-24(37)26(39)27(40)30(43-21)44-29-25(38)23-19(35)10-16(32)11-20(23)42-28(29)14-4-7-17(33)18(34)9-14/h1-11,21,24,26-27,30-35,37,39-40H,12H2/b8-3+/t21-,24-,26+,27-,30+/m1/s1 |
| Smiles | C1=CC(=CC=C1/C=C/C(=O)OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)OC3=C(OC4=CC(=CC(=C4C3=O)O)O)C5=CC(=C(C=C5)O)O)O)O)O)O |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 1.0 |
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FOUND_INto/from Afraegle Paniculata (Plant) Rel Props:Reference: - 5. Outgoing r'ship
FOUND_INto/from Agave Angustifolia (Plant) Rel Props:Reference: - 6. Outgoing r'ship
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FOUND_INto/from Andrographis Paniculata (Plant) Rel Props:Reference: - 8. Outgoing r'ship
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FOUND_INto/from Baphia Bancoensis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 14. Outgoing r'ship
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FOUND_INto/from Cassine Paniculata (Plant) Rel Props:Reference: - 18. Outgoing r'ship
FOUND_INto/from Clematis Angustifolia (Plant) Rel Props:Reference: - 19. Outgoing r'ship
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FOUND_INto/from Lasiosiphon Kraussianus (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 52. Outgoing r'ship
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FOUND_INto/from Morinda Morindoides (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 70. Outgoing r'ship
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