Q105219856

[object Object]
Name[(2r,3r,4s,5r,6s)-4,5-bis(acetyloxy)-6-{[5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxochromen-3-yl]oxy}-3-{[(2z)-3-(4-hydroxyphenyl)prop-2-enoyl]oxy}oxan-2-yl]methyl (2e)-3-(4-hydroxyphenyl)prop-2-enoate
WikidataQ105219856
Mol. formulaC43H36O17
CAS registry number-
Mol. weight824.7374

Representations

Temporary LOTUS idLTS0006076
Name[(2r,3r,4s,5r,6s)-4,5-bis(acetyloxy)-6-{[5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxochromen-3-yl]oxy}-3-{[(2z)-3-(4-hydroxyphenyl)prop-2-enoyl]oxy}oxan-2-yl]methyl (2e)-3-(4-hydroxyphenyl)prop-2-enoate
Canonical SMILESCC(=O)O[C@@H]1[C@@H](OC(C)=O)[C@H](Oc2c(-c3ccc(O)cc3)oc3cc(O)cc(O)c3c2=O)O[C@H](COC(=O)/C=C/c2ccc(O)cc2)[C@H]1OC(=O)/C=C\c1ccc(O)cc1
2D SMILESCC(=O)OC1C(Oc2c(-c3ccc(O)cc3)oc3cc(O)cc(O)c3c2=O)OC(COC(=O)C=Cc2ccc(O)cc2)C(OC(=O)C=Cc2ccc(O)cc2)C1OC(C)=O
IUPAC name[(2R,3R,4S,5R,6S)-4,5-bis(acetyloxy)-6-{[5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxo-4H-chromen-3-yl]oxy}-3-{[(2Z)-3-(4-hydroxyphenyl)prop-2-enoyl]oxy}oxan-2-yl]methyl (2E)-3-(4-hydroxyphenyl)prop-2-enoate
InChIInChI=1S/C43H36O17/c1-22(44)55-41-39(59-35(52)18-8-25-5-13-28(47)14-6-25)33(21-54-34(51)17-7-24-3-11-27(46)12-4-24)58-43(42(41)56-23(2)45)60-40-37(53)36-31(50)19-30(49)20-32(36)57-38(40)26-9-15-29(48)16-10-26/h3-20,33,39,41-43,46-50H,21H2,1-2H3/b17-7+,18-8-/t33-,39-,41+,42-,43+/m1/s1
InChIKeyQFYWXPXFEBIELC-ASZZAFOJSA-N
Deep SMILEScould not be computed
Murcko FrameworkO1c2ccccc2CC=C1c3ccccc3.c1ccccc1.c1ccccc1

Organism taxonomy


DomainKingdomPhylumFamilyGenusSpeciesLink to taxonomyLink to Wikidata
 Eukaryota  Archaeplastida  Streptophyta  Fagaceae  Quercus  Quercus robur Wikidata logo
Ref:
Wikidata logo

DomainKingdomPhylumFamilyGenusSpeciesLink to taxonomyLink to Wikidata
 Eukaryota  Archaeplastida  Streptophyta  Fagaceae  Quercus  Quercus suber Wikidata logo
Ref:
Wikidata logo

DomainKingdomPhylumFamilyGenusSpeciesLink to taxonomyLink to Wikidata
 Eukaryota  Archaeplastida  Streptophyta  Fagaceae  Quercus  Quercus laurifolia Wikidata logo
Ref:
Wikidata logo

Chemical ontology


PathwaySuperclassClass
Shikimates and PhenylpropanoidsFlavonoidsFlavonols

Molecular Properties

Total atom number96
Heavy atom number60
Bond count65
Number of carbons43
Minimal number of rings6
Maximal number of rings7

Molecular Descriptors

NP-likeness score 1
Alogp6.1
Alogp237.22
Apol 113.3185
Bpol 57.5575
EccentricConnectivityIndexDescriptor 2009
FmfDescriptor 0.7333
Fsp3 0.186
FragmentComplexityDescriptor 6661.17
PetitjeanNumber 0.5
LipinskiRuleOf5Failures 3
WienerPathNumber15549
Xlogp 6.795
ZagrebIndex 314
TopoPSA 255.02