Q105217407

[object Object]
Name(1r,13r,15r,18s)-9,15-dimethoxy-5,7-dioxa-12-azapentacyclo[10.5.2.0¹,¹³.0²,¹⁰.0⁴,⁸]nonadeca-2,4(8),9,16-tetraen-18-ol
WikidataQ105217407
Mol. formulaC18H21NO5
CAS registry number-
Mol. weight331.3637

Representations

Temporary LOTUS idLTS0014224
Name(1r,13r,15r,18s)-9,15-dimethoxy-5,7-dioxa-12-azapentacyclo[10.5.2.0¹,¹³.0²,¹⁰.0⁴,⁸]nonadeca-2,4(8),9,16-tetraen-18-ol
Canonical SMILESCOc1c2c(cc3c1OCO3)[C@]13C=C[C@H](OC)C[C@H]1N(C2)C[C@H]3O
2D SMILESCOc1c2c(cc3c1OCO3)C13C=CC(OC)CC1N(C2)CC3O
IUPAC name(1R,13R,15R,18S)-9,15-dimethoxy-5,7-dioxa-12-azapentacyclo[10.5.2.0¹,¹³.0²,¹⁰.0⁴,⁸]nonadeca-2,4(8),9,16-tetraen-18-ol
InChIInChI=1S/C18H21NO5/c1-21-10-3-4-18-12-6-13-17(24-9-23-13)16(22-2)11(12)7-19(8-15(18)20)14(18)5-10/h3-4,6,10,14-15,20H,5,7-9H2,1-2H3/t10-,14+,15+,18+/m0/s1
InChIKeyQAHZAHIPKNLGAS-QMJNRFBBSA-N
Deep SMILEScould not be computed
Murcko FrameworkO1c2cc3c(cc2OC1)C45C=CCCC5N(C3)CC4

Organism taxonomy


DomainKingdomPhylumFamilyGenusSpeciesLink to taxonomyLink to Wikidata
 Eukaryota  Archaeplastida  Streptophyta  Amaryllidaceae  Crinum  Crinum latifolium 
Ref:

DomainKingdomPhylumFamilyGenusSpeciesLink to taxonomyLink to Wikidata
 Eukaryota  Archaeplastida  Streptophyta  Amaryllidaceae  Amaryllis  Amaryllis belladonna 
Ref:

DomainKingdomPhylumFamilyGenusSpeciesLink to taxonomyLink to Wikidata
 Eukaryota  Archaeplastida  Streptophyta  Amaryllidaceae  Nerine  Nerine bowdenii Wikidata logo
Ref:
Wikidata logo

DomainKingdomPhylumFamilyGenusSpeciesLink to taxonomyLink to Wikidata
 Eukaryota  Archaeplastida  Streptophyta  Amaryllidaceae  Ammocharis  Ammocharis tinneana 
Ref:

DomainKingdomPhylumFamilyGenusSpeciesLink to taxonomyLink to Wikidata
 Eukaryota  Archaeplastida  Streptophyta  Amaryllidaceae  Crinum  Crinum asiaticum 
Ref:

DomainKingdomPhylumFamilyGenusSpeciesLink to taxonomyLink to Wikidata
 Eukaryota  Archaeplastida  Streptophyta  Amaryllidaceae  Brunsvigia  Brunsvigia josephinae Wikidata logo
Ref:
Wikidata logo

DomainKingdomPhylumFamilyGenusSpeciesLink to taxonomyLink to Wikidata
 Eukaryota  Archaeplastida  Streptophyta  Amaryllidaceae  Crinum  Crinum asiaticum 
 Eukaryota  Archaeplastida  Streptophyta  Amaryllidaceae  Crinum  Crinum amabile 
Ref:

Chemical ontology


PathwaySuperclassClass
AlkaloidsTyrosine alkaloidsAmarylidaceae alkaloids

Molecular Properties

Total atom number45
Heavy atom number24
Bond count28
Number of carbons18
Minimal number of rings5
Maximal number of rings15

Molecular Descriptors

NP-likeness score 1
Alogp0.8
Alogp20.65
Apol 50.7927
Bpol 32.6013
EccentricConnectivityIndexDescriptor 413
FmfDescriptor 0.7917
Fsp3 0.5556
FragmentComplexityDescriptor 1849.06
PetitjeanNumber 0.5
LipinskiRuleOf5Failures 0
WienerPathNumber1118
Xlogp 0.906
ZagrebIndex 144
TopoPSA 60.39