Q105121249

[object Object]
Name(2r,3s,4s,5r,6r)-2-({[(2s,3r,4r)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy}methyl)-6-[2-(4-hydroxyphenyl)ethoxy]oxane-3,4,5-triol
WikidataQ105121249
Mol. formulaC19H28O11
CAS registry number-
Mol. weight432.4198

Representations

Temporary LOTUS idLTS0182820
Name(2r,3s,4s,5r,6r)-2-({[(2s,3r,4r)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy}methyl)-6-[2-(4-hydroxyphenyl)ethoxy]oxane-3,4,5-triol
Canonical SMILESOC[C@@]1(O)CO[C@H](OC[C@H]2O[C@@H](OCCc3ccc(O)cc3)[C@H](O)[C@@H](O)[C@@H]2O)[C@@H]1O
2D SMILESOCC1(O)COC(OCC2OC(OCCc3ccc(O)cc3)C(O)C(O)C2O)C1O
IUPAC name(2R,3S,4S,5R,6R)-2-({[(2S,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy}methyl)-6-[2-(4-hydroxyphenyl)ethoxy]oxane-3,4,5-triol
InChIInChI=1S/C19H28O11/c20-8-19(26)9-29-18(16(19)25)28-7-12-13(22)14(23)15(24)17(30-12)27-6-5-10-1-3-11(21)4-2-10/h1-4,12-18,20-26H,5-9H2/t12-,13-,14+,15-,16+,17-,18+,19-/m1/s1
InChIKeyIVRQZYXJBVMHCW-DERWZFJFSA-N
Deep SMILEScould not be computed
Murcko Frameworkc1ccccc1

Organism taxonomy


DomainKingdomPhylumFamilyGenusSpeciesLink to taxonomyLink to Wikidata
 Eukaryota  Archaeplastida  Streptophyta  Annonaceae  Miliusa  Miliusa balansae Wikidata logo
Ref:
Wikidata logo

Chemical ontology


PathwaySuperclassClass
Shikimates and PhenylpropanoidsPhenylethanoids (C6-C2)Phenylethanoids

Molecular Properties

Total atom number58
Heavy atom number30
Bond count32
Number of carbons19
Minimal number of rings3
Maximal number of rings3

Molecular Descriptors

NP-likeness score 1
Alogp-1.88
Alogp23.52
Apol 60.9322
Bpol 38.2738
EccentricConnectivityIndexDescriptor 813
FmfDescriptor 0.7333
Fsp3 0.6842
FragmentComplexityDescriptor 2730.11
PetitjeanNumber 0.4706
LipinskiRuleOf5Failures 1
WienerPathNumber2803
Xlogp -1.482
ZagrebIndex 156
TopoPSA 178.53