Q105202031

[object Object]
Name12-(2h-1,3-benzodioxol-5-yl)-2,8,10-trimethoxy-4,13-dioxatricyclo[7.4.0.0³,⁷]trideca-1(9),2,5,7-tetraene
WikidataQ105202031
Mol. formulaC21H20O7
CAS registry number-
Mol. weight384.3801

Representations

Temporary LOTUS idLTS0041845
Name12-(2h-1,3-benzodioxol-5-yl)-2,8,10-trimethoxy-4,13-dioxatricyclo[7.4.0.0³,⁷]trideca-1(9),2,5,7-tetraene
Canonical SMILESCOc1c2c(c(OC)c3occc13)OC(c1ccc3c(c1)OCO3)CC2OC
2D SMILESCOc1c2c(c(OC)c3occc13)OC(c1ccc3c(c1)OCO3)CC2OC
IUPAC name12-(2H-1,3-benzodioxol-5-yl)-2,8,10-trimethoxy-4,13-dioxatricyclo[7.4.0.0³,⁷]trideca-1(9),2,5,7-tetraene
InChIInChI=1S/C21H20O7/c1-22-16-9-14(11-4-5-13-15(8-11)27-10-26-13)28-20-17(16)18(23-2)12-6-7-25-19(12)21(20)24-3/h4-8,14,16H,9-10H2,1-3H3
InChIKeyOWINHPGFEPOUFB-UHFFFAOYSA-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 Phenylpropanoids|Shikimates and PhenylpropanoidsCoumarins|Furocoumarins|

Molecular Properties

Total atom number48
Heavy atom number28
Bond count32
Number of carbons21
Minimal number of rings5
Maximal number of rings9

Molecular Descriptors

NP-likeness score 1
Alogp3.18
Alogp210.1
Apol 55.9099
Bpol 35.2761
EccentricConnectivityIndexDescriptor 556
FmfDescriptor 0.7857
Fsp3 0.3333
FragmentComplexityDescriptor 1948.07
PetitjeanNumber 0.4545
LipinskiRuleOf5Failures 0
WienerPathNumber1848
Xlogp 3.071
ZagrebIndex 158
TopoPSA 68.52