Q104993175

[object Object]
Name2-{3,5-dimethoxy-4-[(3-methylbut-2-en-1-yl)oxy]phenyl}-5,6,7-trimethoxychromen-4-one
WikidataQ104993175
Mol. formulaC25H28O8
CAS registry number-
Mol. weight456.486

Representations

Temporary LOTUS idLTS0208253
Name2-{3,5-dimethoxy-4-[(3-methylbut-2-en-1-yl)oxy]phenyl}-5,6,7-trimethoxychromen-4-one
Canonical SMILESCOc1cc(-c2cc(=O)c3c(OC)c(OC)c(OC)cc3o2)cc(OC)c1OCC=C(C)C
2D SMILESCOc1cc(-c2cc(=O)c3c(OC)c(OC)c(OC)cc3o2)cc(OC)c1OCC=C(C)C
IUPAC name2-{3,5-dimethoxy-4-[(3-methylbut-2-en-1-yl)oxy]phenyl}-5,6,7-trimethoxy-4H-chromen-4-one
InChIInChI=1S/C25H28O8/c1-14(2)8-9-32-23-19(27-3)10-15(11-20(23)28-4)17-12-16(26)22-18(33-17)13-21(29-5)24(30-6)25(22)31-7/h8,10-13H,9H2,1-7H3
InChIKeyFCJULDZGZAWBOI-UHFFFAOYSA-N
Deep SMILEScould not be computed
Murcko FrameworkO1c2ccccc2CC=C1c3ccccc3

Organism taxonomy


DomainKingdomPhylumFamilyGenusSpeciesLink to taxonomyLink to Wikidata
 Eukaryota  Archaeplastida  Streptophyta  Moraceae  Ficus  Ficus maxima Wikidata logo
Ref:
Wikidata logo

Chemical ontology


PathwaySuperclassClass
Shikimates and PhenylpropanoidsFlavonoidsFlavones

Molecular Properties

Total atom number61
Heavy atom number33
Bond count35
Number of carbons25
Minimal number of rings3
Maximal number of rings4

Molecular Descriptors

NP-likeness score 1
Alogp5.2
Alogp227
Apol 69.0862
Bpol 44.9798
EccentricConnectivityIndexDescriptor 833
FmfDescriptor 0.4848
Fsp3 0.32
FragmentComplexityDescriptor 2913.08
PetitjeanNumber 0.5
LipinskiRuleOf5Failures 1
WienerPathNumber3244
Xlogp 5.309
ZagrebIndex 168
TopoPSA 85.59