Q105308763

[object Object]
Name(2s,3s,4r,5r)-2-{[(2r,3r,4s,5r,6r)-4-{[(2r,3r,4r,5r,6r)-5-(acetyloxy)-3-hydroxy-6-(hydroxymethyl)-4-{[(2r,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-6-[(acetyloxy)methyl]-5-{[(2e)-3-(4-hydroxyphenyl)prop-2-enoyl]oxy}-3-{[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-4-hydroxy-5-(hydroxymethyl)-2-({[(2e)-3-(4-hydroxyphenyl)prop-2-enoyl]oxy}methyl)oxolan-3-yl benzoate
WikidataQ105308763
Mol. formulaC59H72O33
CAS registry number-
Mol. weight1309.1855

Representations

Temporary LOTUS idLTS0020090
Name(2s,3s,4r,5r)-2-{[(2r,3r,4s,5r,6r)-4-{[(2r,3r,4r,5r,6r)-5-(acetyloxy)-3-hydroxy-6-(hydroxymethyl)-4-{[(2r,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-6-[(acetyloxy)methyl]-5-{[(2e)-3-(4-hydroxyphenyl)prop-2-enoyl]oxy}-3-{[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-4-hydroxy-5-(hydroxymethyl)-2-({[(2e)-3-(4-hydroxyphenyl)prop-2-enoyl]oxy}methyl)oxolan-3-yl benzoate
Canonical SMILESCC(=O)OC[C@H]1O[C@H](O[C@]2(COC(=O)/C=C/c3ccc(O)cc3)O[C@H](CO)[C@@H](O)[C@@H]2OC(=O)c2ccccc2)[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O[C@H]2O[C@H](CO)[C@@H](OC(C)=O)[C@H](O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@H]2O)[C@@H]1OC(=O)/C=C/c1ccc(O)cc1
2D SMILESCC(=O)OCC1OC(OC2(COC(=O)C=Cc3ccc(O)cc3)OC(CO)C(O)C2OC(=O)c2ccccc2)C(OC2OC(CO)C(O)C(O)C2O)C(OC2OC(CO)C(OC(C)=O)C(OC3OC(CO)C(O)C(O)C3O)C2O)C1OC(=O)C=Cc1ccc(O)cc1
IUPAC name(2S,3S,4R,5R)-2-{[(2R,3R,4S,5R,6R)-4-{[(2R,3R,4R,5R,6R)-5-(acetyloxy)-3-hydroxy-6-(hydroxymethyl)-4-{[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-6-[(acetyloxy)methyl]-5-{[(2E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxy}-3-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-4-hydroxy-5-(hydroxymethyl)-2-({[(2E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxy}methyl)oxolan-3-yl benzoate
InChIInChI=1S/C59H72O33/c1-26(64)79-24-37-49(86-39(69)19-13-29-10-16-32(67)17-11-29)51(88-57-47(77)50(48(81-27(2)65)36(23-63)84-57)87-55-45(75)43(73)40(70)33(20-60)82-55)52(89-56-46(76)44(74)41(71)34(21-61)83-56)58(85-37)92-59(25-80-38(68)18-12-28-8-14-31(66)15-9-28)53(42(72)35(22-62)91-59)90-54(78)30-6-4-3-5-7-30/h3-19,33-37,40-53,55-58,60-63,66-67,70-77H,20-25H2,1-2H3/b18-12+,19-13+/t33-,34-,35-,36-,37-,40-,41-,42-,43+,44+,45-,46-,47-,48-,49-,50-,51+,52-,53+,55-,56+,57-,58-,59+/m1/s1
InChIKeyWMPYSYJGLDWELZ-BMZTZIJHSA-N
Deep SMILEScould not be computed
Murcko Frameworkc1ccccc1.c1ccccc1.c1ccccc1

Organism taxonomy


DomainKingdomPhylumFamilyGenusSpeciesLink to taxonomyLink to Wikidata
 Eukaryota  Archaeplastida  Streptophyta  Polygalaceae  Polygala  Polygala tenuifolia Wikidata logo
Ref:
Wikidata logo

DomainKingdomPhylumFamilyGenusSpeciesLink to taxonomyLink to Wikidata
 Eukaryota  Archaeplastida  Streptophyta  Polygalaceae  Polygala  Polygala tenuifolia Wikidata logo
Ref:
Wikidata logo

DomainKingdomPhylumFamilyGenusSpeciesLink to taxonomyLink to Wikidata
 Eukaryota  Archaeplastida  Streptophyta  Polygalaceae  Polygala  Polygala tenuifolia Wikidata logo
Ref:
Wikidata logo

Chemical ontology


PathwaySuperclassClass
---

Molecular Properties

Total atom number164
Heavy atom number92
Bond count99
Number of carbons59
Minimal number of rings8
Maximal number of rings8

Molecular Descriptors

NP-likeness score 1.01
Alogp-2.26
Alogp25.12
Apol 178.3151
Bpol 110.3249
EccentricConnectivityIndexDescriptor 3596
FmfDescriptor 0.6739
Fsp3 0.5424
FragmentComplexityDescriptor 20869.33
PetitjeanNumber 0.5
LipinskiRuleOf5Failures 4
WienerPathNumber43017
Xlogp -1.45
ZagrebIndex 482
TopoPSA 497.79