Q104910075

[object Object]
NameLeuconicine e
WikidataQ104910075
Mol. formulaC22H20N2O3
CAS registry number-
Mol. weight360.4066

Representations

Temporary LOTUS idLTS0006163
NameLeuconicine e
Canonical SMILESCCC1=CN2CC[C@]34c5ccccc5-n5c3c(cc(C(=O)O)c5=O)[C@H]1C[C@H]24
2D SMILESCCC1=CN2CCC34c5ccccc5-n5c3c(cc(C(=O)O)c5=O)C1CC24
IUPAC name(1R,13S,19S)-14-ethyl-9-oxo-8,16-diazahexacyclo[11.5.2.1¹,⁸.0²,⁷.0¹⁶,¹⁹.0¹²,²¹]henicosa-2,4,6,10,12(21),14-hexaene-10-carboxylic acid
InChIInChI=1S/C22H20N2O3/c1-2-12-11-23-8-7-22-16-5-3-4-6-17(16)24-19(22)14(13(12)10-18(22)23)9-15(20(24)25)21(26)27/h3-6,9,11,13,18H,2,7-8,10H2,1H3,(H,26,27)/t13-,18-,22+/m0/s1
InChIKeyAEHQXGJWNFLWOF-KVYZTJHFSA-N
Deep SMILEScould not be computed
Murcko Frameworkc1ccc2c(c1)N3C4=C(C=CC3)C5C=CN6CCC24C6C5

Organism taxonomy


DomainKingdomPhylumFamilyGenusSpeciesLink to taxonomyLink to Wikidata
 Eukaryota  Archaeplastida  Streptophyta  Apocynaceae  Leuconotis  Leuconotis griffithii Wikidata logo
 Eukaryota  Archaeplastida  Streptophyta  Apocynaceae  Leuconotis Wikidata logo
Ref:
Wikidata logo

Chemical ontology


PathwaySuperclassClass
AlkaloidsTryptophan alkaloidsStrychnos type

Molecular Properties

Total atom number47
Heavy atom number27
Bond count32
Number of carbons22
Minimal number of rings6
Maximal number of rings33

Molecular Descriptors

NP-likeness score 1.22
Alogp3.33
Alogp211.11
Apol 56.6619
Bpol 27.7401
EccentricConnectivityIndexDescriptor 443
FmfDescriptor 0.7778
Fsp3 0.3636
FragmentComplexityDescriptor 2002.05
PetitjeanNumber 0.4444
LipinskiRuleOf5Failures 0
WienerPathNumber1422
Xlogp 4.08
ZagrebIndex 168
TopoPSA 62.54