Patuletin 3-(2''-apiosylgentiobioside)
PubChem CID: 44259786
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| Compound Synonyms | Patuletin 3-glucosyl-(1->6)[apiosyl-(1->2)-glucoside], Patuletin 3-(2''-apiosylgentiobioside), Patuletin 3-O-glucosyl-(1->6)-[apiosyl(1->2)]-glucoside, Patuletin 3-O-beta-D-glucopyranosyl)(1->6)-[beta-D-apiofuranosyl(1->2)]-beta-D-glucopyranoside, Patuletin 3-O-glucosyl-(1->6)-(apiosyl(1->2))-glucoside, Patuletin 3-O-beta-D-glucopyranosyl)(1->6)-(beta-D-apiofuranosyl(1->2))-beta-D-glucopyranoside, DTXSID901341608, LMPK12112896 |
|---|---|
| Topological Polar Surface Area | 354.0 |
| Hydrogen Bond Donor Count | 13.0 |
| Heavy Atom Count | 55.0 |
| Description | Isolated from spinach (Spinacia oleracea) leaves. Patuletin 3-(2''-apiosylgentiobioside) is found in green vegetables and spinach. |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1350.0 |
| Database Name | cmaup_ingredients;fooddb_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 3-[3-[3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy-4,5-dihydroxy-6-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxy-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-6-methoxychromen-4-one |
| Nih Violation | True |
| Prediction Hob | 0.0 |
| Xlogp | -3.0 |
| Is Pains | True |
| Molecular Formula | C33H40O22 |
| Prediction Swissadme | 0.0 |
| Inchi Key | IQBTXBIIGNASBG-UHFFFAOYSA-N |
| Fcsp3 | 0.5454545454545454 |
| Rotatable Bond Count | 11.0 |
| Synonyms | 3,3',4',5,7-Pentahydroxy-6-methoxyflavone 3-O-[b-D-apiofuranosyl-(1->2)-[b-D-glucopyranosyl-(1->6)]-b-D-glucopyranoside], Patuletin 3-(2''-apiosylgentiobioside), Patuletin 3-[apiosyl-(1->2)-[glucosyl-(1->6)]-glucoside], Patuletin 3-glucosyl-(1->6)[apiosyl-(1->2)-glucoside], Patuletin 3-O-beta-D-glucopyranosyl)(1->6)-[beta-D-apiofuranosyl(1->2)]-beta-D-glucopyranoside, Patuletin 3-O-glucosyl-(1->6)-[apiosyl(1->2)]-glucoside |
| Compound Name | Patuletin 3-(2''-apiosylgentiobioside) |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 788.201 |
| Formal Charge | 0.0 |
| Brenk Violation | True |
| Monoisotopic Mass | 788.201 |
| Hydrogen Bond Acceptor Count | 22.0 |
| Molecular Weight | 788.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 13.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -1.9383709272727276 |
| Inchi | InChI=1S/C33H40O22/c1-48-26-13(38)5-14-17(20(26)41)21(42)27(25(51-14)10-2-3-11(36)12(37)4-10)54-31-28(55-32-29(46)33(47,8-35)9-50-32)23(44)19(40)16(53-31)7-49-30-24(45)22(43)18(39)15(6-34)52-30/h2-5,15-16,18-19,22-24,28-32,34-41,43-47H,6-9H2,1H3 |
| Smiles | COC1=C(C2=C(C=C1O)OC(=C(C2=O)OC3C(C(C(C(O3)COC4C(C(C(C(O4)CO)O)O)O)O)O)OC5C(C(CO5)(CO)O)O)C6=CC(=C(C=C6)O)O)O |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Spinacia Oleracea (Plant) Rel Props:Source_db:cmaup_ingredients;fooddb_chem_all