Q104996087

[object Object]
Name2-(3,4-dihydroxy-5-methoxyphenyl)-5-(3-hydroxypropyl)-7-methoxy-1-benzofuran-3-carbaldehyde
WikidataQ104996087
Mol. formulaC20H20O7
CAS registry number-
Mol. weight372.3694

Representations

Temporary LOTUS idLTS0091201
Name2-(3,4-dihydroxy-5-methoxyphenyl)-5-(3-hydroxypropyl)-7-methoxy-1-benzofuran-3-carbaldehyde
Canonical SMILESCOc1cc(-c2oc3c(OC)cc(CCCO)cc3c2C=O)cc(O)c1O
2D SMILESCOc1cc(-c2oc3c(OC)cc(CCCO)cc3c2C=O)cc(O)c1O
IUPAC name2-(3,4-dihydroxy-5-methoxyphenyl)-5-(3-hydroxypropyl)-7-methoxy-1-benzofuran-3-carbaldehyde
InChIInChI=1S/C20H20O7/c1-25-16-9-12(8-15(23)18(16)24)19-14(10-22)13-6-11(4-3-5-21)7-17(26-2)20(13)27-19/h6-10,21,23-24H,3-5H2,1-2H3
InChIKeyFJJBSMAMHGBNBY-UHFFFAOYSA-N
Deep SMILEScould not be computed
Murcko Frameworko1c2ccccc2cc1-c3ccccc3

Organism taxonomy


DomainKingdomPhylumFamilyGenusSpeciesLink to taxonomyLink to Wikidata
 Eukaryota  Archaeplastida  Streptophyta  Moraceae  Brosimum  Brosimum acutifolium Wikidata logo
Ref:
Wikidata logo

Chemical ontology


PathwaySuperclassClass
Shikimates and Phenylpropanoids|Shikimates and PhenylpropanoidsLignans|IsoflavonoidsNeolignans|2-arylbenzofurans

Molecular Properties

Total atom number47
Heavy atom number27
Bond count29
Number of carbons20
Minimal number of rings3
Maximal number of rings4

Molecular Descriptors

NP-likeness score 1
Alogp3.31
Alogp210.94
Apol 54.1499
Bpol 28.5701
EccentricConnectivityIndexDescriptor 551
FmfDescriptor 0.5556
Fsp3 0.25
FragmentComplexityDescriptor 1699.07
PetitjeanNumber 0.4615
LipinskiRuleOf5Failures 0
WienerPathNumber1787
Xlogp 2.516
ZagrebIndex 140
TopoPSA 109.36