Q105204407

[object Object]
Name(2s)-2-hydroxy-3-{[(2r,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}propyl (2e)-3-(4-hydroxyphenyl)prop-2-enoate
WikidataQ105204407
Mol. formulaC18H24O10
CAS registry number-
Mol. weight400.3779

Representations

Temporary LOTUS idLTS0172923
Name(2s)-2-hydroxy-3-{[(2r,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}propyl (2e)-3-(4-hydroxyphenyl)prop-2-enoate
Canonical SMILESO=C(/C=C/c1ccc(O)cc1)OC[C@@H](O)CO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O
2D SMILESO=C(C=Cc1ccc(O)cc1)OCC(O)COC1OC(CO)C(O)C(O)C1O
IUPAC name(2S)-2-hydroxy-3-{[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}propyl (2E)-3-(4-hydroxyphenyl)prop-2-enoate
InChIInChI=1S/C18H24O10/c19-7-13-15(23)16(24)17(25)18(28-13)27-9-12(21)8-26-14(22)6-3-10-1-4-11(20)5-2-10/h1-6,12-13,15-21,23-25H,7-9H2/b6-3+/t12-,13-,15-,16+,17-,18-/m1/s1
InChIKeyPADHSFRQMFRWLS-BFQBLSCMSA-N
Deep SMILEScould not be computed
Murcko Frameworkc1ccccc1

Organism taxonomy


DomainKingdomPhylumFamilyGenusSpeciesLink to taxonomyLink to Wikidata
 Eukaryota  Archaeplastida  Streptophyta  Liliaceae  Lilium  Lilium regale Wikidata logo
Ref:
Wikidata logo

DomainKingdomPhylumFamilyGenusSpeciesLink to taxonomyLink to Wikidata
 Eukaryota  Archaeplastida  Streptophyta  Liliaceae  Lilium  Lilium speciosum Wikidata logo
Ref:
Wikidata logo

KingdomPhylumFamilyGenusSpeciesLink to taxonomy
 Plantae  Tracheophyta  Liliaceae  Fritillaria  Fritillaria camtschatcensis 
Ref:

DomainKingdomPhylumFamilyGenusSpeciesLink to taxonomyLink to Wikidata
 Eukaryota  Archaeplastida  Streptophyta  Liliaceae  Lilium  Lilium mackliniae Wikidata logo
Ref:
Wikidata logo

DomainKingdomPhylumFamilyGenusSpeciesLink to taxonomyLink to Wikidata
 Eukaryota  Archaeplastida  Streptophyta  Liliaceae  Lilium  Lilium henryi Wikidata logo
Ref:
Wikidata logo

DomainKingdomPhylumFamilyGenusSpeciesLink to taxonomyLink to Wikidata
 Eukaryota  Archaeplastida  Streptophyta  Liliaceae  Lilium  Lilium auratum Wikidata logo
Ref:
Wikidata logo

Chemical ontology


PathwaySuperclassClass
Shikimates and Phenylpropanoids|Shikimates and PhenylpropanoidsPhenylpropanoids (C6-C3)|Phenylethanoids (C6-C2)Cinnamic acids and derivatives|Cinnamic acids and derivatives

Molecular Properties

Total atom number52
Heavy atom number28
Bond count29
Number of carbons18
Minimal number of rings2
Maximal number of rings2

Molecular Descriptors

NP-likeness score 1.01
Alogp-0.91
Alogp20.83
Apol 55.703
Bpol 32.943
EccentricConnectivityIndexDescriptor 774
FmfDescriptor 0.7143
Fsp3 0.5
FragmentComplexityDescriptor 2053.1
PetitjeanNumber 0.4706
LipinskiRuleOf5Failures 1
WienerPathNumber2566
Xlogp -0.665
ZagrebIndex 136
TopoPSA 166.14