Q105330208

[object Object]
Name3,5-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-7-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]chromen-4-one
WikidataQ105330208
Mol. formulaC22H22O11
CAS registry number-
Mol. weight462.4043

Representations

Temporary LOTUS idLTS0002481
Name3,5-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-7-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]chromen-4-one
Canonical SMILESCOc1cc(-c2oc3cc(OC4OC(C)C(O)C(O)C4O)cc(O)c3c(=O)c2O)ccc1O
2D SMILESCOc1cc(-c2oc3cc(OC4OC(C)C(O)C(O)C4O)cc(O)c3c(=O)c2O)ccc1O
IUPAC name3,5-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-7-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]-4H-chromen-4-one
InChIInChI=1S/C22H22O11/c1-8-16(25)18(27)20(29)22(31-8)32-10-6-12(24)15-14(7-10)33-21(19(28)17(15)26)9-3-4-11(23)13(5-9)30-2/h3-8,16,18,20,22-25,27-29H,1-2H3
InChIKeyXLQFMBLUUSGXQY-UHFFFAOYSA-N
Deep SMILEScould not be computed
Murcko FrameworkO1c2ccccc2CC=C1c3ccccc3

Organism taxonomy


DomainKingdomPhylumFamilyGenusSpeciesLink to taxonomyLink to Wikidata
 Eukaryota  Archaeplastida  Streptophyta  Brassicaceae  Barbarea  Barbarea vulgaris Wikidata logo
Ref:
Wikidata logo

Chemical ontology


PathwaySuperclassClass
Shikimates and PhenylpropanoidsFlavonoidsFlavonols

Molecular Properties

Total atom number55
Heavy atom number33
Bond count36
Number of carbons22
Minimal number of rings4
Maximal number of rings5

Molecular Descriptors

NP-likeness score 1
Alogp1.73
Alogp22.98
Apol 62.2114
Bpol 32.6726
EccentricConnectivityIndexDescriptor 820
FmfDescriptor 0.697
Fsp3 0.3182
FragmentComplexityDescriptor 2308.11
PetitjeanNumber 0.4667
LipinskiRuleOf5Failures 1
WienerPathNumber3204
Xlogp 2.735
ZagrebIndex 180
TopoPSA 179.28