Spectaflavoside A
PubChem CID: 70690358
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| Compound Synonyms | spectaflavoside A, ((2S,3R,4S,5R,6S)-6-(6-(3-((2S,3R,4S,5R,6S)-5-acetyloxy-3,4-dihydroxy-6-methyloxan-2-yl)oxy-5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxochromen-8-yl)-5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxochromen-3-yl)oxy-4,5-dihydroxy-2-methyloxan-3-yl) acetate, [(2S,3R,4S,5R,6S)-6-[6-[3-[(2S,3R,4S,5R,6S)-5-acetyloxy-3,4-dihydroxy-6-methyloxan-2-yl]oxy-5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxochromen-8-yl]-5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxochromen-3-yl]oxy-4,5-dihydroxy-2-methyloxan-3-yl] acetate, CHEMBL2047328 |
|---|---|
| Topological Polar Surface Area | 344.0 |
| Hydrogen Bond Donor Count | 10.0 |
| Heavy Atom Count | 68.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1940.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 10.0 |
| Iupac Name | [(2S,3R,4S,5R,6S)-6-[6-[3-[(2S,3R,4S,5R,6S)-5-acetyloxy-3,4-dihydroxy-6-methyloxan-2-yl]oxy-5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxochromen-8-yl]-5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxochromen-3-yl]oxy-4,5-dihydroxy-2-methyloxan-3-yl] acetate |
| Prediction Hob | 0.0 |
| Xlogp | 3.3 |
| Molecular Formula | C46H42O22 |
| Prediction Swissadme | 0.0 |
| Inchi Key | UIUPYGWVOAFVLA-GWYUDNFRSA-N |
| Fcsp3 | 0.3043478260869565 |
| Logs | -5.459 |
| Rotatable Bond Count | 11.0 |
| Logd | 1.84 |
| Compound Name | Spectaflavoside A |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 946.217 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 946.217 |
| Hydrogen Bond Acceptor Count | 22.0 |
| Molecular Weight | 946.8 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 10.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -6.66811929411765 |
| Inchi | InChI=1S/C46H42O22/c1-15-38(63-17(3)47)34(57)36(59)45(61-15)67-43-32(55)29-24(52)13-23(51)28(42(29)66-41(43)20-7-11-22(50)12-8-20)27-25(53)14-26-30(31(27)54)33(56)44(40(65-26)19-5-9-21(49)10-6-19)68-46-37(60)35(58)39(16(2)62-46)64-18(4)48/h5-16,34-39,45-46,49-54,57-60H,1-4H3/t15-,16-,34-,35-,36+,37+,38-,39-,45-,46-/m0/s1 |
| Smiles | C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC2=C(OC3=C(C2=O)C(=C(C(=C3)O)C4=C(C=C(C5=C4OC(=C(C5=O)O[C@H]6[C@@H]([C@@H]([C@H]([C@@H](O6)C)OC(=O)C)O)O)C7=CC=C(C=C7)O)O)O)O)C8=CC=C(C=C8)O)O)O)OC(=O)C |
| Nring | 8.0 |
| Defined Bond Stereocenter Count | 0.0 |
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FOUND_INto/from Amomum Zingiber (Plant) Rel Props:Reference: - 2. Outgoing r'ship
FOUND_INto/from Zingiber Aromaticum (Plant) Rel Props:Reference: - 3. Outgoing r'ship
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FOUND_INto/from Zingiber Rubens (Plant) Rel Props:Reference: - 12. Outgoing r'ship
FOUND_INto/from Zingiber Spectabile (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 13. Outgoing r'ship
FOUND_INto/from Zingiber Zerumbet (Plant) Rel Props:Reference: