Q105149708

[object Object]
Name2-[3-hydroxy-5-methoxy-4-(3-methylbut-2-en-1-yl)phenyl]-1-benzofuran-6-ol
WikidataQ105149708
Mol. formulaC20H20O4
CAS registry number-
Mol. weight324.3712

Representations

Temporary LOTUS idLTS0011667
Name2-[3-hydroxy-5-methoxy-4-(3-methylbut-2-en-1-yl)phenyl]-1-benzofuran-6-ol
Canonical SMILESCOc1cc(-c2cc3ccc(O)cc3o2)cc(O)c1CC=C(C)C
2D SMILESCOc1cc(-c2cc3ccc(O)cc3o2)cc(O)c1CC=C(C)C
IUPAC name2-[3-hydroxy-5-methoxy-4-(3-methylbut-2-en-1-yl)phenyl]-1-benzofuran-6-ol
InChIInChI=1S/C20H20O4/c1-12(2)4-7-16-17(22)8-14(10-20(16)23-3)18-9-13-5-6-15(21)11-19(13)24-18/h4-6,8-11,21-22H,7H2,1-3H3
InChIKeyLBZMBHMMTWMONT-UHFFFAOYSA-N
Deep SMILEScould not be computed
Murcko Frameworko1c2ccccc2cc1-c3ccccc3

Organism taxonomy


DomainKingdomPhylumFamilyGenusSpeciesLink to taxonomyLink to Wikidata
 Eukaryota  Archaeplastida  Streptophyta  Moraceae  Artocarpus  Artocarpus gomezianus Wikidata logo
Ref:
Wikidata logo

DomainKingdomPhylumFamilyGenusSpeciesLink to taxonomyLink to Wikidata
 Eukaryota  Archaeplastida  Streptophyta  Moraceae  Morus  Morus alba Wikidata logo
 Eukaryota  Archaeplastida  Streptophyta  Moraceae  Morus  Morus alba 
Ref:
Wikidata logo

Chemical ontology


PathwaySuperclassClass
Shikimates and PhenylpropanoidsIsoflavonoids2-arylbenzofurans

Molecular Properties

Total atom number44
Heavy atom number24
Bond count26
Number of carbons20
Minimal number of rings3
Maximal number of rings4

Molecular Descriptors

NP-likeness score 1
Alogp5.25
Alogp227.55
Apol 51.7439
Bpol 25.6961
EccentricConnectivityIndexDescriptor 502
FmfDescriptor 0.625
Fsp3 0.2
FragmentComplexityDescriptor 1564.04
PetitjeanNumber 0.4615
LipinskiRuleOf5Failures 0
WienerPathNumber1390
Xlogp 4.789
ZagrebIndex 126
TopoPSA 62.83