[(2R,3S,4R,5R,6R)-6-[2-[2-[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxo-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-2-yl]oxychromen-8-yl]-4,5-dihydroxyphenyl]ethoxy]-4,5-dihydroxy-2-[[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-3-yl] (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate
PubChem CID: 122194859
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| Compound Synonyms | CHEMBL3632939 |
|---|---|
| Topological Polar Surface Area | 511.0 |
| Hydrogen Bond Donor Count | 19.0 |
| Heavy Atom Count | 87.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 2330.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 20.0 |
| Iupac Name | [(2R,3S,4R,5R,6R)-6-[2-[2-[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxo-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-2-yl]oxychromen-8-yl]-4,5-dihydroxyphenyl]ethoxy]-4,5-dihydroxy-2-[[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-3-yl] (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate |
| Prediction Hob | 0.0 |
| Xlogp | -2.1 |
| Molecular Formula | C56H64O31 |
| Prediction Swissadme | 0.0 |
| Inchi Key | UYBJDEJISDOBSX-ISZOUKDZSA-N |
| Fcsp3 | 0.4642857142857143 |
| Logs | -4.499 |
| Rotatable Bond Count | 18.0 |
| Logd | -0.015 |
| Compound Name | [(2R,3S,4R,5R,6R)-6-[2-[2-[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxo-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-2-yl]oxychromen-8-yl]-4,5-dihydroxyphenyl]ethoxy]-4,5-dihydroxy-2-[[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-3-yl] (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 1232.34 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 1232.34 |
| Hydrogen Bond Acceptor Count | 31.0 |
| Molecular Weight | 1233.1 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 20.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -4.859562319540238 |
| Inchi | InChI=1S/C56H64O31/c1-18-37(66)41(70)45(74)54(81-18)79-16-32-39(68)43(72)47(76)56(83-32)87-52-40(69)36-31(64)15-30(63)35(51(36)86-49(52)22-5-7-25(58)27(60)13-22)23-14-29(62)28(61)12-21(23)9-10-78-53-48(77)44(73)50(85-34(65)8-4-20-3-6-24(57)26(59)11-20)33(84-53)17-80-55-46(75)42(71)38(67)19(2)82-55/h3-8,11-15,18-19,32-33,37-39,41-48,50,53-64,66-68,70-77H,9-10,16-17H2,1-2H3/b8-4+/t18-,19-,32+,33+,37-,38-,39+,41+,42+,43-,44+,45+,46+,47+,48+,50+,53+,54+,55+,56-/m0/s1 |
| Smiles | C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)OC3=C(OC4=C(C3=O)C(=CC(=C4C5=CC(=C(C=C5CCO[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO[C@H]7[C@@H]([C@@H]([C@H]([C@@H](O7)C)O)O)O)OC(=O)/C=C/C8=CC(=C(C=C8)O)O)O)O)O)O)O)O)C9=CC(=C(C=C9)O)O)O)O)O)O)O)O |
| Nring | 9.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Forsythia Suspensa (Plant) Rel Props:Source_db:cmaup_ingredients