2-(3,4-dihydroxyphenyl)-3-[(2S,5S)-4,5-dihydroxy-3-[(2S,3S,5R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-6-[[(2R,4S,5R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-2-yl]oxy-5,7-dihydroxychromen-4-one
PubChem CID: 44259164
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| Compound Synonyms | LMPK12112115 |
|---|---|
| Topological Polar Surface Area | 324.0 |
| Hydrogen Bond Donor Count | 12.0 |
| Heavy Atom Count | 53.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1300.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 8.0 |
| Iupac Name | 2-(3,4-dihydroxyphenyl)-3-[(2S,5S)-4,5-dihydroxy-3-[(2S,3S,5R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-6-[[(2R,4S,5R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-2-yl]oxy-5,7-dihydroxychromen-4-one |
| Prediction Hob | 0.0 |
| Xlogp | -2.4 |
| Molecular Formula | C33H40O20 |
| Prediction Swissadme | 0.0 |
| Inchi Key | HKNBJSRIYRDSLB-IFUHKQRRSA-N |
| Fcsp3 | 0.5454545454545454 |
| Logs | -3.511 |
| Rotatable Bond Count | 8.0 |
| Logd | -0.107 |
| Compound Name | 2-(3,4-dihydroxyphenyl)-3-[(2S,5S)-4,5-dihydroxy-3-[(2S,3S,5R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-6-[[(2R,4S,5R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-2-yl]oxy-5,7-dihydroxychromen-4-one |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 756.211 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 756.211 |
| Hydrogen Bond Acceptor Count | 20.0 |
| Molecular Weight | 756.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 15.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.3619068264150993 |
| Inchi | InChI=1S/C33H40O20/c1-9-19(38)23(42)26(45)31(48-9)47-8-17-21(40)25(44)30(53-32-27(46)24(43)20(39)10(2)49-32)33(51-17)52-29-22(41)18-15(37)6-12(34)7-16(18)50-28(29)11-3-4-13(35)14(36)5-11/h3-7,9-10,17,19-21,23-27,30-40,42-46H,8H2,1-2H3/t9?,10?,17?,19-,20-,21+,23-,24?,25?,26?,27-,30?,31+,32-,33-/m0/s1 |
| Smiles | CC1[C@@H]([C@@H](C([C@@H](O1)OCC2[C@H](C(C([C@@H](O2)OC3=C(OC4=CC(=CC(=C4C3=O)O)O)C5=CC(=C(C=C5)O)O)O[C@H]6[C@H](C([C@H](C(O6)C)O)O)O)O)O)O)O)O |
| Nring | 6.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Calendula Officinalis (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Diospyros Rhombifolia (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Opuntia Dillenii (Plant) Rel Props:Source_db:cmaup_ingredients - 4. Outgoing r'ship
FOUND_INto/from Typha Angustata (Plant) Rel Props:Source_db:cmaup_ingredients - 5. Outgoing r'ship
FOUND_INto/from Typha Latifolia (Plant) Rel Props:Source_db:cmaup_ingredients