Q105151460

[object Object]
Name1-[(12r,13r)-13-hydroxy-3,5-dioxa-11-azapentacyclo[10.7.1.0²,⁶.0⁸,²⁰.0¹⁴,¹⁹]icosa-1(20),2(6),7,14,16,18-hexaen-11-yl]but-2-en-1-one
WikidataQ105151460
Mol. formulaC21H19NO4
CAS registry number-
Mol. weight349.3807

Representations

Temporary LOTUS idLTS0119436
Name1-[(12r,13r)-13-hydroxy-3,5-dioxa-11-azapentacyclo[10.7.1.0²,⁶.0⁸,²⁰.0¹⁴,¹⁹]icosa-1(20),2(6),7,14,16,18-hexaen-11-yl]but-2-en-1-one
Canonical SMILESCC=CC(=O)N1CCc2cc3c(c4c2[C@@H]1[C@H](O)c1ccccc1-4)OCO3
2D SMILESCC=CC(=O)N1CCc2cc3c(c4c2C1C(O)c1ccccc1-4)OCO3
IUPAC name1-[(12R,13R)-13-hydroxy-3,5-dioxa-11-azapentacyclo[10.7.1.0²,⁶.0⁸,²⁰.0¹⁴,¹⁹]icosa-1(20),2(6),7,14,16,18-hexaen-11-yl]but-2-en-1-one
InChIInChI=1S/C21H19NO4/c1-2-5-16(23)22-9-8-12-10-15-21(26-11-25-15)18-13-6-3-4-7-14(13)20(24)19(22)17(12)18/h2-7,10,19-20,24H,8-9,11H2,1H3/t19-,20-/m1/s1
InChIKeyLGMGIUVWEZJWJS-WOJBJXKFSA-N
Deep SMILEScould not be computed
Murcko FrameworkO1c2cc3c4c(c2OC1)-c5ccccc5CC4NCC3

Organism taxonomy


DomainKingdomPhylumFamilyGenusSpeciesLink to taxonomyLink to Wikidata
 Eukaryota  Archaeplastida  Streptophyta  Hernandiaceae  Illigera  Illigera luzonensis Wikidata logo
Ref:
Wikidata logo

Chemical ontology


PathwaySuperclassClass
AlkaloidsTyrosine alkaloidsAporphine alkaloids

Molecular Properties

Total atom number45
Heavy atom number26
Bond count30
Number of carbons21
Minimal number of rings5
Maximal number of rings19

Molecular Descriptors

NP-likeness score 0.94
Alogp2.9
Alogp28.39
Apol 53.9371
Bpol 27.5409
EccentricConnectivityIndexDescriptor 461
FmfDescriptor 0.7692
Fsp3 0.2857
FragmentComplexityDescriptor 1751.05
PetitjeanNumber 0.5
LipinskiRuleOf5Failures 0
WienerPathNumber1389
Xlogp 2.838
ZagrebIndex 150
TopoPSA 59