Q105278173

[object Object]
NameMethyl (2z)-3-(3-methoxy-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)prop-2-enoate
WikidataQ105278173
Mol. formulaC17H22O9
CAS registry number-
Mol. weight370.3519

Representations

Temporary LOTUS idLTS0188003
NameMethyl (2z)-3-(3-methoxy-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)prop-2-enoate
Canonical SMILESCOC(=O)/C=C\c1cc(OC)cc(OC2OC(CO)C(O)C(O)C2O)c1
2D SMILESCOC(=O)C=Cc1cc(OC)cc(OC2OC(CO)C(O)C(O)C2O)c1
IUPAC namemethyl (2Z)-3-(3-methoxy-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)prop-2-enoate
InChIInChI=1S/C17H22O9/c1-23-10-5-9(3-4-13(19)24-2)6-11(7-10)25-17-16(22)15(21)14(20)12(8-18)26-17/h3-7,12,14-18,20-22H,8H2,1-2H3/b4-3-
InChIKeyUSFDIQKRDRIDPN-ARJAWSKDSA-N
Deep SMILEScould not be computed
Murcko Frameworkc1ccccc1

Organism taxonomy


DomainKingdomPhylumFamilyGenusSpeciesLink to taxonomyLink to Wikidata
 Eukaryota  Archaeplastida  Streptophyta  Linaceae  Linum  Linum usitatissimum Wikidata logo
Ref:
Wikidata logo

Chemical ontology


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

Molecular Properties

Total atom number48
Heavy atom number26
Bond count27
Number of carbons17
Minimal number of rings2
Maximal number of rings2

Molecular Descriptors

NP-likeness score 1.01
Alogp-0.03
Alogp20
Apol 51.8074
Bpol 32.6726
EccentricConnectivityIndexDescriptor 533
FmfDescriptor 0.5
Fsp3 0.4706
FragmentComplexityDescriptor 1751.09
PetitjeanNumber 0.4615
LipinskiRuleOf5Failures 0
WienerPathNumber1761
Xlogp 0.433
ZagrebIndex 128
TopoPSA 134.91