Q105348082

[object Object]
Name(2r)-2-{[(2r,3r,4s,5s,6r)-4,5-dihydroxy-6-(hydroxymethyl)-3-{[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-2-phenylacetonitrile
WikidataQ105348082
Mol. formulaC20H27NO11
CAS registry number-
Mol. weight457.4293

Representations

Temporary LOTUS idLTS0169902
Name(2r)-2-{[(2r,3r,4s,5s,6r)-4,5-dihydroxy-6-(hydroxymethyl)-3-{[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-2-phenylacetonitrile
Canonical SMILESN#C[C@H](O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)c1ccccc1
2D SMILESN#CC(OC1OC(CO)C(O)C(O)C1OC1OC(CO)C(O)C(O)C1O)c1ccccc1
IUPAC name(2R)-2-{[(2R,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-2-phenylacetonitrile
InChIInChI=1S/C20H27NO11/c21-6-10(9-4-2-1-3-5-9)29-20-18(16(27)14(25)12(8-23)31-20)32-19-17(28)15(26)13(24)11(7-22)30-19/h1-5,10-20,22-28H,7-8H2/t10-,11+,12+,13+,14+,15-,16-,17+,18+,19-,20+/m0/s1
InChIKeyYGHHWSRCTPQFFC-YSCNKMLASA-N
Deep SMILEScould not be computed
Murcko Frameworkc1ccccc1

Organism taxonomy


DomainKingdomPhylumFamilyGenusSpeciesLink to taxonomyLink to Wikidata
 Eukaryota  Archaeplastida  Streptophyta  Lamiaceae  Perilla  Perilla frutescens Wikidata logo
Ref:
Wikidata logo

Chemical ontology


PathwaySuperclassClass
Alkaloids|Amino acids and PeptidesSmall peptides|Small peptidesAminoacids|Aminoacids

Molecular Properties

Total atom number59
Heavy atom number32
Bond count34
Number of carbons20
Minimal number of rings3
Maximal number of rings3

Molecular Descriptors

NP-likeness score 0.67
Alogp-2.3
Alogp25.27
Apol 63.1254
Bpol 37.8406
EccentricConnectivityIndexDescriptor 676
FmfDescriptor 0.6563
Fsp3 0.65
FragmentComplexityDescriptor 2729.12
PetitjeanNumber 0.4615
LipinskiRuleOf5Failures 2
WienerPathNumber2816
Xlogp -2.076
ZagrebIndex 164
TopoPSA 202.32