[(2R,3S,4R,5R,6R)-6-[[(12S)-2-(3,4-dihydroxyphenyl)-5,9,10-trihydroxy-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]oxy-12H-pyrano[2,3-a]xanthen-12-yl]methoxy]-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: 122194858
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| Compound Synonyms | CHEMBL3632938 |
|---|---|
| Topological Polar Surface Area | 500.0 |
| Hydrogen Bond Donor Count | 18.0 |
| Heavy Atom Count | 87.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 2390.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 21.0 |
| Iupac Name | [(2R,3S,4R,5R,6R)-6-[[(12S)-2-(3,4-dihydroxyphenyl)-5,9,10-trihydroxy-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]oxy-12H-pyrano[2,3-a]xanthen-12-yl]methoxy]-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 | -2.3 |
| Molecular Formula | C56H62O31 |
| Prediction Swissadme | 0.0 |
| Inchi Key | YOJRRFWDZWDERW-FIQRWRSCSA-N |
| Fcsp3 | 0.4642857142857143 |
| Logs | -3.865 |
| Rotatable Bond Count | 16.0 |
| Logd | -0.198 |
| Compound Name | [(2R,3S,4R,5R,6R)-6-[[(12S)-2-(3,4-dihydroxyphenyl)-5,9,10-trihydroxy-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]oxy-12H-pyrano[2,3-a]xanthen-12-yl]methoxy]-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 | 1230.33 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 1230.33 |
| Hydrogen Bond Acceptor Count | 31.0 |
| Molecular Weight | 1231.1 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 21.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -4.840463119540235 |
| Inchi | InChI=1S/C56H62O31/c1-17-37(65)41(69)45(73)53(80-17)78-15-32-39(67)43(71)47(75)56(83-32)87-52-40(68)36-29(63)13-31-35(51(36)86-49(52)20-5-7-24(58)26(60)10-20)22(21-11-27(61)28(62)12-30(21)82-31)14-77-55-48(76)44(72)50(85-34(64)8-4-19-3-6-23(57)25(59)9-19)33(84-55)16-79-54-46(74)42(70)38(66)18(2)81-54/h3-13,17-18,22,32-33,37-39,41-48,50,53-63,65-67,69-76H,14-16H2,1-2H3/b8-4+/t17-,18-,22-,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(=CC5=C4[C@H](C6=CC(=C(C=C6O5)O)O)CO[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO[C@H]8[C@@H]([C@@H]([C@H]([C@@H](O8)C)O)O)O)OC(=O)/C=C/C9=CC(=C(C=C9)O)O)O)O)O)C1=CC(=C(C=C1)O)O)O)O)O)O)O)O |
| Nring | 10.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Forsythia Suspensa (Plant) Rel Props:Source_db:cmaup_ingredients