Patuletin 3-O-Beta-D-Robinobioside
PubChem CID: 44575854
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| Compound Synonyms | Patuletin 3-O-beta-D-robinobioside, 2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-6-methoxy-3-((2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(((2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl)oxymethyl)oxan-2-yl)oxychromen-4-one, 2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-6-methoxy-3-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-2-yl]oxychromen-4-one, CHEMBL442920 |
|---|---|
| Topological Polar Surface Area | 275.0 |
| Hydrogen Bond Donor Count | 10.0 |
| Inchi Key | MLOJYABWNDVJMG-GBWWRXBVSA-N |
| Rotatable Bond Count | 7.0 |
| Heavy Atom Count | 45.0 |
| Compound Name | Patuletin 3-O-Beta-D-Robinobioside |
| Exact Mass | 640.164 |
| Formal Charge | 0.0 |
| Brenk Violation | True |
| Monoisotopic Mass | 640.164 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1070.0 |
| Hydrogen Bond Acceptor Count | 17.0 |
| Molecular Weight | 640.5 |
| Database Name | npass_chem_all;pubchem |
| Covalent Unit Count | 1.0 |
| Uniprot Id | P07943 |
| Defined Atom Stereocenter Count | 10.0 |
| Iupac Name | 2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-6-methoxy-3-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-2-yl]oxychromen-4-one |
| Total Atom Stereocenter Count | 10.0 |
| Nih Violation | False |
| Total Bond Stereocenter Count | 0.0 |
| Inchi | InChI=1S/C28H32O17/c1-8-16(32)20(36)22(38)27(42-8)41-7-14-17(33)21(37)23(39)28(44-14)45-26-19(35)15-13(6-12(31)25(40-2)18(15)34)43-24(26)9-3-4-10(29)11(30)5-9/h3-6,8,14,16-17,20-23,27-34,36-39H,7H2,1-2H3/t8-,14+,16-,17-,20+,21-,22+,23+,27+,28-/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(=C(C(=C4)O)OC)O)C5=CC(=C(C=C5)O)O)O)O)O)O)O)O |
| Xlogp | -1.3 |
| Is Pains | True |
| Defined Bond Stereocenter Count | 0.0 |
| Molecular Formula | C28H32O17 |
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FOUND_INto/from Actinidia Arguta (Plant) Rel Props:Reference: - 2. Outgoing r'ship
FOUND_INto/from Aria Arguta (Plant) Rel Props:Reference: - 3. Outgoing r'ship
FOUND_INto/from Brickellia Cylindracea (Plant) Rel Props:Reference: - 4. Outgoing r'ship
FOUND_INto/from Brickellia Dentata (Plant) Rel Props:Reference: - 5. Outgoing r'ship
FOUND_INto/from Brickellia Longifolia (Plant) Rel Props:Reference: - 6. Outgoing r'ship
FOUND_INto/from Brickellia Pendula (Plant) Rel Props:Reference: - 7. Outgoing r'ship
FOUND_INto/from Brickellia Vernicosa (Plant) Rel Props:Reference: - 8. Outgoing r'ship
FOUND_INto/from Dryopteris Arguta (Plant) Rel Props:Reference: - 9. Outgoing r'ship
FOUND_INto/from Incarvillea Arguta (Plant) Rel Props:Reference: - 10. Outgoing r'ship
FOUND_INto/from Perilla Frutescens (Plant) Rel Props:Reference: - 11. Outgoing r'ship
FOUND_INto/from Turpinia Arguta (Plant) Rel Props:Reference: