Q104933270

[object Object]
Name15-(2-hydroxyethyl)-1,11-diazapentacyclo[9.6.2.0²,⁷.0⁸,¹⁸.0¹⁵,¹⁹]nonadeca-2,4,6,8(18)-tetraen-17-ol
WikidataQ104933270
Mol. formulaC19H24N2O2
CAS registry number-
Mol. weight312.4068

Representations

Temporary LOTUS idLTS0017729
Name15-(2-hydroxyethyl)-1,11-diazapentacyclo[9.6.2.0²,⁷.0⁸,¹⁸.0¹⁵,¹⁹]nonadeca-2,4,6,8(18)-tetraen-17-ol
Canonical SMILESOCCC12CCCN3CCc4c(n(c5ccccc45)C(O)C1)C32
2D SMILESOCCC12CCCN3CCc4c(n(c5ccccc45)C(O)C1)C32
IUPAC name15-(2-hydroxyethyl)-1,11-diazapentacyclo[9.6.2.0²,⁷.0⁸,¹⁸.0¹⁵,¹⁹]nonadeca-2,4,6,8(18)-tetraen-17-ol
InChIInChI=1S/C19H24N2O2/c22-11-8-19-7-3-9-20-10-6-14-13-4-1-2-5-15(13)21(16(23)12-19)17(14)18(19)20/h1-2,4-5,16,18,22-23H,3,6-12H2
InChIKeyBEOISZGDGSWYCY-UHFFFAOYSA-N
Deep SMILEScould not be computed
Murcko Frameworkc1ccc2c(c1)c3c4n2CCC5CCCN(CC3)C45

Organism taxonomy


DomainKingdomPhylumFamilyGenusSpeciesLink to taxonomyLink to Wikidata
 Eukaryota  Archaeplastida  Streptophyta  Apocynaceae  Kopsia  Kopsia profunda Wikidata logo
Ref:
Wikidata logo

DomainKingdomPhylumFamilyGenusSpeciesLink to taxonomyLink to Wikidata
 Eukaryota  Archaeplastida  Streptophyta  Apocynaceae  Kopsia  Kopsia larutensis Wikidata logo
Ref:
Wikidata logo

Chemical ontology


PathwaySuperclassClass
Alkaloids|AlkaloidsTryptophan alkaloids|Tryptophan alkaloidsCorynanthe type|Aspidosperma-Iboga hybrid type (Vinca alkaloids)

Molecular Properties

Total atom number47
Heavy atom number23
Bond count27
Number of carbons19
Minimal number of rings5
Maximal number of rings22

Molecular Descriptors

NP-likeness score 1
Alogp2.53
Alogp26.39
Apol 53.247
Bpol 30.197
EccentricConnectivityIndexDescriptor 360
FmfDescriptor 0.8261
Fsp3 0.5789
FragmentComplexityDescriptor 2095.04
PetitjeanNumber 0.4444
LipinskiRuleOf5Failures 0
WienerPathNumber960
Xlogp 2.891
ZagrebIndex 138
TopoPSA 48.63