Q105153323

[object Object]
Name(2r,3s,4s,5r,6s)-2-(hydroxymethyl)-6-{3-[(1e)-2-(4-hydroxyphenyl)ethenyl]-5-{[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenoxy}oxane-3,4,5-triol
WikidataQ105153323
Mol. formulaC26H32O13
CAS registry number-
Mol. weight552.5255

Representations

Temporary LOTUS idLTS0116718
Name(2r,3s,4s,5r,6s)-2-(hydroxymethyl)-6-{3-[(1e)-2-(4-hydroxyphenyl)ethenyl]-5-{[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenoxy}oxane-3,4,5-triol
Canonical SMILESOC[C@H]1O[C@@H](Oc2cc(/C=C/c3ccc(O)cc3)cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c2)[C@H](O)[C@@H](O)[C@@H]1O
2D SMILESOCC1OC(Oc2cc(C=Cc3ccc(O)cc3)cc(OC3OC(CO)C(O)C(O)C3O)c2)C(O)C(O)C1O
IUPAC name(2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-{3-[(1E)-2-(4-hydroxyphenyl)ethenyl]-5-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenoxy}oxane-3,4,5-triol
InChIInChI=1S/C26H32O13/c27-10-17-19(30)21(32)23(34)25(38-17)36-15-7-13(2-1-12-3-5-14(29)6-4-12)8-16(9-15)37-26-24(35)22(33)20(31)18(11-28)39-26/h1-9,17-35H,10-11H2/b2-1+/t17-,18-,19-,20-,21+,22+,23-,24-,25-,26-/m1/s1
InChIKeyLKWXYXPBNAKWNA-VUNDNAJOSA-N
Deep SMILEScould not be computed
Murcko Frameworkc1ccc(cc1)C=Cc2ccccc2

Organism taxonomy


DomainKingdomPhylumFamilyGenusSpeciesLink to taxonomyLink to Wikidata
 Eukaryota  Archaeplastida  Streptophyta  Cyperaceae  Carex  Carex distachya Wikidata logo
Ref:
Wikidata logo

DomainKingdomPhylumFamilyGenusSpeciesLink to taxonomyLink to Wikidata
 Eukaryota  Archaeplastida  Streptophyta  Vitaceae  Vitis  Vitis vinifera Wikidata logo
Ref:
Wikidata logo

Chemical ontology


PathwaySuperclassClass
Shikimates and PhenylpropanoidsStilbenoidsMonomeric stilbenes

Molecular Properties

Total atom number71
Heavy atom number39
Bond count42
Number of carbons26
Minimal number of rings4
Maximal number of rings4

Molecular Descriptors

NP-likeness score 1
Alogp-0.79
Alogp20.63
Apol 77.5234
Bpol 42.6466
EccentricConnectivityIndexDescriptor 998
FmfDescriptor 0.7179
Fsp3 0.4615
FragmentComplexityDescriptor 3994.13
PetitjeanNumber 0.4667
LipinskiRuleOf5Failures 2
WienerPathNumber5200
Xlogp 0.826
ZagrebIndex 204
TopoPSA 218.99