Q105217386

[object Object]
Name(12r)-16-methoxy-5,7,11,19-tetraoxapentacyclo[10.8.0.0²,¹⁰.0⁴,⁸.0¹³,¹⁸]icosa-1(20),2,4(8),9,13,15,17-heptaene
WikidataQ105217386
Mol. formulaC17H12O5
CAS registry number-
Mol. weight296.2748

Representations

Temporary LOTUS idLTS0004046
Name(12r)-16-methoxy-5,7,11,19-tetraoxapentacyclo[10.8.0.0²,¹⁰.0⁴,⁸.0¹³,¹⁸]icosa-1(20),2,4(8),9,13,15,17-heptaene
Canonical SMILESCOc1ccc2c(c1)OC=C1c3cc4c(cc3O[C@H]12)OCO4
2D SMILESCOc1ccc2c(c1)OC=C1c3cc4c(cc3OC12)OCO4
IUPAC name(12R)-16-methoxy-5,7,11,19-tetraoxapentacyclo[10.8.0.0²,¹⁰.0⁴,⁸.0¹³,¹⁸]icosa-1(20),2,4(8),9,13,15,17-heptaene
InChIInChI=1S/C17H12O5/c1-18-9-2-3-10-13(4-9)19-7-12-11-5-15-16(21-8-20-15)6-14(11)22-17(10)12/h2-7,17H,8H2,1H3/t17-/m0/s1
InChIKeyQAGRYTNRCYSLED-KRWDZBQOSA-N
Deep SMILEScould not be computed
Murcko FrameworkO1C=C2c3cc4OCOc4cc3OC2c5ccccc15

Organism taxonomy


DomainKingdomPhylumFamilyGenusSpeciesLink to taxonomyLink to Wikidata
 Eukaryota  Archaeplastida  Streptophyta  Fabaceae  Butea  Butea monosperma Wikidata logo
Ref:
Wikidata logo

Chemical ontology


PathwaySuperclassClass
Shikimates and PhenylpropanoidsIsoflavonoidsPterocarpan

Molecular Properties

Total atom number34
Heavy atom number22
Bond count26
Number of carbons17
Minimal number of rings5
Maximal number of rings15

Molecular Descriptors

NP-likeness score 1
Alogp2.56
Alogp26.57
Apol 41.9315
Bpol 22.6985
EccentricConnectivityIndexDescriptor 452
FmfDescriptor 0.9091
Fsp3 0.1765
FragmentComplexityDescriptor 982.05
PetitjeanNumber 0.5
LipinskiRuleOf5Failures 0
WienerPathNumber996
Xlogp 2.602
ZagrebIndex 130
TopoPSA 46.15