Q105189697

[object Object]
Name5,7-dihydroxy-3,6-dimethoxy-4-oxo-2-phenylchromen-8-yl 2-methylbut-2-enoate
WikidataQ105189697
Mol. formulaC22H20O8
CAS registry number-
Mol. weight412.3902

Representations

Temporary LOTUS idLTS0154711
Name5,7-dihydroxy-3,6-dimethoxy-4-oxo-2-phenylchromen-8-yl 2-methylbut-2-enoate
Canonical SMILESCC=C(C)C(=O)Oc1c(O)c(OC)c(O)c2c(=O)c(OC)c(-c3ccccc3)oc12
2D SMILESCC=C(C)C(=O)Oc1c(O)c(OC)c(O)c2c(=O)c(OC)c(-c3ccccc3)oc12
IUPAC name5,7-dihydroxy-3,6-dimethoxy-4-oxo-2-phenyl-4H-chromen-8-yl 2-methylbut-2-enoate
InChIInChI=1S/C22H20O8/c1-5-11(2)22(26)30-21-16(25)19(27-3)14(23)13-15(24)20(28-4)17(29-18(13)21)12-9-7-6-8-10-12/h5-10,23,25H,1-4H3
InChIKeyODAKJIXAIBHVIC-UHFFFAOYSA-N
Deep SMILEScould not be computed
Murcko FrameworkO1c2ccccc2CC=C1c3ccccc3

Organism taxonomy


DomainKingdomPhylumFamilyGenusSpeciesLink to taxonomyLink to Wikidata
 Eukaryota  Archaeplastida  Streptophyta  Asteraceae  Pseudognaphalium  Pseudognaphalium cymatoides Wikidata logo
 Eukaryota  Archaeplastida  Streptophyta  Asteraceae  Pseudognaphalium  Pseudognaphalium cheiranthifolium Wikidata logo
Ref:
Wikidata logo

Chemical ontology


PathwaySuperclassClass
Shikimates and PhenylpropanoidsFlavonoidsFlavonols

Molecular Properties

Total atom number50
Heavy atom number30
Bond count32
Number of carbons22
Minimal number of rings3
Maximal number of rings4

Molecular Descriptors

NP-likeness score 0.99
Alogp4.58
Alogp220.94
Apol 58.4719
Bpol 31.4441
EccentricConnectivityIndexDescriptor 576
FmfDescriptor 0.5333
Fsp3 0.1818
FragmentComplexityDescriptor 1834.08
PetitjeanNumber 0.5
LipinskiRuleOf5Failures 0
WienerPathNumber2212
Xlogp 4.418
ZagrebIndex 156
TopoPSA 115.43