Q105250294

[object Object]
Name5-hydroxy-7-methoxy-3-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]-2-(3,4,5-trihydroxyphenyl)chromen-4-one
WikidataQ105250294
Mol. formulaC22H22O12
CAS registry number-
Mol. weight478.4037

Representations

Temporary LOTUS idLTS0268406
Name5-hydroxy-7-methoxy-3-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]-2-(3,4,5-trihydroxyphenyl)chromen-4-one
Canonical SMILESCOc1cc(O)c2c(=O)c(OC3OC(C)C(O)C(O)C3O)c(-c3cc(O)c(O)c(O)c3)oc2c1
2D SMILESCOc1cc(O)c2c(=O)c(OC3OC(C)C(O)C(O)C3O)c(-c3cc(O)c(O)c(O)c3)oc2c1
IUPAC name5-hydroxy-7-methoxy-3-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]-2-(3,4,5-trihydroxyphenyl)-4H-chromen-4-one
InChIInChI=1S/C22H22O12/c1-7-15(26)18(29)19(30)22(32-7)34-21-17(28)14-10(23)5-9(31-2)6-13(14)33-20(21)8-3-11(24)16(27)12(25)4-8/h3-7,15,18-19,22-27,29-30H,1-2H3
InChIKeySCNKDAJBBGDFOB-UHFFFAOYSA-N
Deep SMILEScould not be computed
Murcko FrameworkO1c2ccccc2CC=C1c3ccccc3

Organism taxonomy


DomainKingdomPhylumFamilyGenusSpeciesLink to taxonomyLink to Wikidata
 Eukaryota  Archaeplastida  Streptophyta  Rhamnaceae  Sageretia  Sageretia thea Wikidata logo
Ref:
Wikidata logo

DomainKingdomPhylumFamilyGenusSpeciesLink to taxonomyLink to Wikidata
 Eukaryota  Archaeplastida  Streptophyta  Rhamnaceae  Sageretia  Sageretia thea 
Ref:

DomainKingdomPhylumFamilyGenusSpeciesLink to taxonomyLink to Wikidata
 Eukaryota  Metazoa  Arthropoda  Cerambycidae  Cacia  Cacia confusa Wikidata logo
 Eukaryota  Archaeplastida  Streptophyta  Fabaceae  Acacia  Acacia confusa Wikidata logo
Ref:
Wikidata logo

DomainKingdomPhylumFamilyGenusSpeciesLink to taxonomyLink to Wikidata
 Eukaryota  Archaeplastida  Streptophyta  Onagraceae  Oenothera  Oenothera speciosa Wikidata logo
Ref:
Wikidata logo

Chemical ontology


PathwaySuperclassClass
Shikimates and PhenylpropanoidsFlavonoidsFlavonols

Molecular Properties

Total atom number56
Heavy atom number34
Bond count37
Number of carbons22
Minimal number of rings4
Maximal number of rings5

Molecular Descriptors

NP-likeness score 1
Alogp1.46
Alogp22.13
Apol 63.0134
Bpol 32.6726
EccentricConnectivityIndexDescriptor 715
FmfDescriptor 0.6765
Fsp3 0.3182
FragmentComplexityDescriptor 2359.12
PetitjeanNumber 0.4615
LipinskiRuleOf5Failures 1
WienerPathNumber3145
Xlogp 2.758
ZagrebIndex 186
TopoPSA 199.51