Q104972070

[object Object]
Name2-{[3-(4-hydroxy-3-methoxyphenyl)prop-1-en-1-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol
WikidataQ104972070
Mol. formulaC16H22O8
CAS registry number-
Mol. weight342.3417

Representations

Temporary LOTUS idLTS0183249
Name2-{[3-(4-hydroxy-3-methoxyphenyl)prop-1-en-1-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol
Canonical SMILESCOc1cc(CC=COC2OC(CO)C(O)C(O)C2O)ccc1O
2D SMILESCOc1cc(CC=COC2OC(CO)C(O)C(O)C2O)ccc1O
IUPAC name2-{[3-(4-hydroxy-3-methoxyphenyl)prop-1-en-1-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol
InChIInChI=1S/C16H22O8/c1-22-11-7-9(4-5-10(11)18)3-2-6-23-16-15(21)14(20)13(19)12(8-17)24-16/h2,4-7,12-21H,3,8H2,1H3
InChIKeyCXRRKRKGZOVKBR-UHFFFAOYSA-N
Deep SMILEScould not be computed
Murcko Frameworkc1ccccc1

Organism taxonomy


DomainKingdomPhylumFamilyGenusSpeciesLink to taxonomyLink to Wikidata
 Eukaryota  Archaeplastida  Streptophyta  Pinaceae  Pinus  Pinus sylvestris Wikidata logo
Ref:
Wikidata logo

Chemical ontology


PathwaySuperclassClass
Shikimates and PhenylpropanoidsPhenylpropanoids (C6-C3)Cinnamic acids and derivatives

Molecular Properties

Total atom number46
Heavy atom number24
Bond count25
Number of carbons16
Minimal number of rings2
Maximal number of rings2

Molecular Descriptors

NP-likeness score 1
Alogp-0.41
Alogp20.17
Apol 49.2454
Bpol 29.7986
EccentricConnectivityIndexDescriptor 520
FmfDescriptor 0.6667
Fsp3 0.5
FragmentComplexityDescriptor 1657.08
PetitjeanNumber 0.4615
LipinskiRuleOf5Failures 0
WienerPathNumber1562
Xlogp 0.28
ZagrebIndex 118
TopoPSA 128.84