Q105120018

[object Object]
Name(2s,3r)-3-(4-hydroxy-3,5-dimethoxyphenyl)-2-(hydroxymethyl)-5-methoxy-2h,3h-[1,4]dioxino[2,3-f]chromen-8-one
WikidataQ105120018
Mol. formulaC21H20O9
CAS registry number-
Mol. weight416.3789

Representations

Temporary LOTUS idLTS0018772
Name(2s,3r)-3-(4-hydroxy-3,5-dimethoxyphenyl)-2-(hydroxymethyl)-5-methoxy-2h,3h-[1,4]dioxino[2,3-f]chromen-8-one
Canonical SMILESCOc1cc([C@H]2Oc3c(OC)cc4oc(=O)ccc4c3O[C@H]2CO)cc(OC)c1O
2D SMILESCOc1cc(C2Oc3c(OC)cc4oc(=O)ccc4c3OC2CO)cc(OC)c1O
IUPAC name(2S,3R)-3-(4-hydroxy-3,5-dimethoxyphenyl)-2-(hydroxymethyl)-5-methoxy-2H,3H,8H-[1,4]dioxino[2,3-f]chromen-8-one
InChIInChI=1S/C21H20O9/c1-25-13-6-10(7-14(26-2)18(13)24)19-16(9-22)29-20-11-4-5-17(23)28-12(11)8-15(27-3)21(20)30-19/h4-8,16,19,22,24H,9H2,1-3H3/t16-,19+/m0/s1
InChIKeyITFXDKZROOJSKV-QFBILLFUSA-N
Deep SMILEScould not be computed
Murcko FrameworkO1c2ccc3OC(c4ccccc4)COc3c2C=CC1

Organism taxonomy


DomainKingdomPhylumFamilyGenusSpeciesLink to taxonomyLink to Wikidata
 Eukaryota  Archaeplastida  Streptophyta  Euphorbiaceae  Vernicia  Vernicia fordii Wikidata logo
Ref:
Wikidata logo

Chemical ontology


PathwaySuperclassClass
Shikimates and PhenylpropanoidsCoumarinsCoumarinolignans

Molecular Properties

Total atom number50
Heavy atom number30
Bond count33
Number of carbons21
Minimal number of rings4
Maximal number of rings7

Molecular Descriptors

NP-likeness score 1
Alogp2.74
Alogp27.51
Apol 57.5139
Bpol 34.3181
EccentricConnectivityIndexDescriptor 639
FmfDescriptor 0.6667
Fsp3 0.2857
FragmentComplexityDescriptor 1939.09
PetitjeanNumber 0.4615
LipinskiRuleOf5Failures 0
WienerPathNumber2295
Xlogp 2.482
ZagrebIndex 162
TopoPSA 116.82