Q105119151

[object Object]
Name(10r,11r,12r)-12-(2h-1,3-benzodioxol-5-yl)-2,8,10,11-tetramethoxy-4,13-dioxatricyclo[7.4.0.0³,⁷]trideca-1(9),2,5,7-tetraene
WikidataQ105119151
Mol. formulaC22H22O8
CAS registry number-
Mol. weight414.4061

Representations

Temporary LOTUS idLTS0004558
Name(10r,11r,12r)-12-(2h-1,3-benzodioxol-5-yl)-2,8,10,11-tetramethoxy-4,13-dioxatricyclo[7.4.0.0³,⁷]trideca-1(9),2,5,7-tetraene
Canonical SMILESCOc1c2c(c(OC)c3occc13)O[C@H](c1ccc3c(c1)OCO3)[C@H](OC)[C@@H]2OC
2D SMILESCOc1c2c(c(OC)c3occc13)OC(c1ccc3c(c1)OCO3)C(OC)C2OC
IUPAC name(10R,11R,12R)-12-(2H-1,3-benzodioxol-5-yl)-2,8,10,11-tetramethoxy-4,13-dioxatricyclo[7.4.0.0³,⁷]trideca-1(9),2,5,7-tetraene
InChIInChI=1S/C22H22O8/c1-23-17-12-7-8-27-18(12)22(26-4)20-15(17)19(24-2)21(25-3)16(30-20)11-5-6-13-14(9-11)29-10-28-13/h5-9,16,19,21H,10H2,1-4H3/t16-,19-,21+/m1/s1
InChIKeyIRTVRUQCSNGIAC-BSIFCXSSSA-N
Deep SMILEScould not be computed
Murcko Frameworko1ccc2cc3c(OC(c4ccc5OCOc5c4)CC3)cc12

Organism taxonomy


DomainKingdomPhylumFamilyGenusSpeciesLink to taxonomyLink to Wikidata
 Eukaryota  Archaeplastida  Streptophyta  Fabaceae  Lonchocarpus  Lonchocarpus subglaucescens Wikidata logo
Ref:
Wikidata logo

Chemical ontology


PathwaySuperclassClass
Shikimates and PhenylpropanoidsFlavonoidsFlavandiols (Leucoanthocyanidins)

Molecular Properties

Total atom number52
Heavy atom number30
Bond count34
Number of carbons22
Minimal number of rings5
Maximal number of rings9

Molecular Descriptors

NP-likeness score 1
Alogp3.01
Alogp29.08
Apol 59.8054
Bpol 39.3786
EccentricConnectivityIndexDescriptor 584
FmfDescriptor 0.7333
Fsp3 0.3636
FragmentComplexityDescriptor 2266.08
PetitjeanNumber 0.4545
LipinskiRuleOf5Failures 0
WienerPathNumber2143
Xlogp 2.56
ZagrebIndex 168
TopoPSA 77.75