Q105254972

[object Object]
Name16-methoxy-3,5-dioxa-11-azapentacyclo[10.7.1.0²,⁶.0⁸,²⁰.0¹⁴,¹⁹]icosa-1(20),2(6),8,12,14(19),16-hexaene-15,18-dione
WikidataQ105254972
Mol. formulaC18H13NO5
CAS registry number-
Mol. weight323.3002

Representations

Temporary LOTUS idLTS0240520
Name16-methoxy-3,5-dioxa-11-azapentacyclo[10.7.1.0²,⁶.0⁸,²⁰.0¹⁴,¹⁹]icosa-1(20),2(6),8,12,14(19),16-hexaene-15,18-dione
Canonical SMILESCOC1=CC(=O)c2c(cc3c4c2C2=C(CC4=CCN3)OCO2)C1=O
2D SMILESCOC1=CC(=O)c2c(cc3c4c2C2=C(CC4=CCN3)OCO2)C1=O
IUPAC name16-methoxy-3,5-dioxa-11-azapentacyclo[10.7.1.0²,⁶.0⁸,²⁰.0¹⁴,¹⁹]icosa-1(20),2(6),8,12,14(19),16-hexaene-15,18-dione
InChIInChI=1S/C18H13NO5/c1-22-12-6-11(20)15-9(17(12)21)5-10-14-8(2-3-19-10)4-13-18(16(14)15)24-7-23-13/h2,5-6,19H,3-4,7H2,1H3
InChIKeySKPNHOLSZDWKBD-UHFFFAOYSA-N
Deep SMILEScould not be computed
Murcko FrameworkO1C2=C(OC1)CC3=CCNc4cc5c(c2c43)CC=CC5

Organism taxonomy


DomainKingdomPhylumFamilyGenusSpeciesLink to taxonomyLink to Wikidata
 Eukaryota  Archaeplastida  Streptophyta  Annonaceae  Fissistigma  Fissistigma balansae Wikidata logo
Ref:
Wikidata logo

Chemical ontology


PathwaySuperclassClass
AlkaloidsTyrosine alkaloidsAporphine alkaloids

Molecular Properties

Total atom number37
Heavy atom number24
Bond count28
Number of carbons18
Minimal number of rings5
Maximal number of rings19

Molecular Descriptors

NP-likeness score 1.04
Alogp0.53
Alogp20.28
Apol 45.4583
Bpol 22.5357
EccentricConnectivityIndexDescriptor 396
FmfDescriptor 0.8333
Fsp3 0.2222
FragmentComplexityDescriptor 1129.06
PetitjeanNumber 0.4444
LipinskiRuleOf5Failures 0
WienerPathNumber1100
Xlogp 1.98
ZagrebIndex 142
TopoPSA 73.86