Q104999850

[object Object]
Name3-(4-methoxy-6-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1-benzofuran-5-yl)propanoic acid
WikidataQ104999850
Mol. formulaC18H22O10
CAS registry number-
Mol. weight398.362

Representations

Temporary LOTUS idLTS0236882
Name3-(4-methoxy-6-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1-benzofuran-5-yl)propanoic acid
Canonical SMILESCOc1c(CCC(=O)O)c(OC2OC(CO)C(O)C(O)C2O)cc2occc12
2D SMILESCOc1c(CCC(=O)O)c(OC2OC(CO)C(O)C(O)C2O)cc2occc12
IUPAC name3-(4-methoxy-6-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1-benzofuran-5-yl)propanoic acid
InChIInChI=1S/C18H22O10/c1-25-17-8(2-3-13(20)21)11(6-10-9(17)4-5-26-10)27-18-16(24)15(23)14(22)12(7-19)28-18/h4-6,12,14-16,18-19,22-24H,2-3,7H2,1H3,(H,20,21)
InChIKeyFQTKOEVCGAVVIG-UHFFFAOYSA-N
Deep SMILEScould not be computed
Murcko Frameworko1ccc2ccccc12

Organism taxonomy


DomainKingdomPhylumFamilyGenusSpeciesLink to taxonomyLink to Wikidata
 Eukaryota  Archaeplastida  Streptophyta  Simaroubaceae  Picrasma  Picrasma quassioides Wikidata logo
Ref:
Wikidata logo

DomainKingdomPhylumFamilyGenusSpeciesLink to taxonomyLink to Wikidata
 Eukaryota  Archaeplastida  Streptophyta  Rutaceae  Ruta  Ruta graveolens Wikidata logo
Ref:
Wikidata logo

Chemical ontology


PathwaySuperclassClass
Shikimates and Phenylpropanoids|Shikimates and PhenylpropanoidsCoumarins|Simple coumarins|

Molecular Properties

Total atom number50
Heavy atom number28
Bond count30
Number of carbons18
Minimal number of rings3
Maximal number of rings4

Molecular Descriptors

NP-likeness score 1.35
Alogp0.04
Alogp20
Apol 54.3694
Bpol 32.6726
EccentricConnectivityIndexDescriptor 518
FmfDescriptor 0.5714
Fsp3 0.5
FragmentComplexityDescriptor 1948.1
PetitjeanNumber 0.4545
LipinskiRuleOf5Failures 0
WienerPathNumber1940
Xlogp -0.136
ZagrebIndex 146
TopoPSA 159.05