Q72483485

[object Object]
Name4-methoxy-16,18-dioxa-10-azapentacyclo[11.7.0.0²,⁶.0⁶,¹⁰.0¹⁵,¹⁹]icosa-1(20),4,13,15(19)-tetraene-2,3-diol
WikidataQ72483485
Mol. formulaC18H21NO5
CAS registry number-
Mol. weight331.3637

Representations

Temporary LOTUS idLTS0215672
Name4-methoxy-16,18-dioxa-10-azapentacyclo[11.7.0.0²,⁶.0⁶,¹⁰.0¹⁵,¹⁹]icosa-1(20),4,13,15(19)-tetraene-2,3-diol
Canonical SMILESCOC1=CC23CCCN2CCc2cc4c(cc2C3(O)C1O)OCO4
2D SMILESCOC1=CC23CCCN2CCc2cc4c(cc2C3(O)C1O)OCO4
IUPAC name4-methoxy-16,18-dioxa-10-azapentacyclo[11.7.0.0²,⁶.0⁶,¹⁰.0¹⁵,¹⁹]icosa-1(20),4,13,15(19)-tetraene-2,3-diol
InChIInChI=1S/C18H21NO5/c1-22-15-9-17-4-2-5-19(17)6-3-11-7-13-14(24-10-23-13)8-12(11)18(17,21)16(15)20/h7-9,16,20-21H,2-6,10H2,1H3
InChIKeyMVSKPPYUIBULOR-UHFFFAOYSA-N
Deep SMILEScould not be computed
Murcko FrameworkO1c2cc3c(cc2OC1)C4CC=CC54N(CC3)CCC5

Organism taxonomy


KingdomPhylumFamilyGenusSpeciesLink to taxonomy
 Plantae  Tracheophyta  Cephalotaxaceae  Cephalotaxus  Cephalotaxus harringtonii 
Ref:

DomainKingdomPhylumFamilyGenusSpeciesLink to taxonomyLink to Wikidata
 Eukaryota  Archaeplastida  Streptophyta  Taxaceae  Cephalotaxus  Cephalotaxus fortunei Wikidata logo
Ref:
Wikidata logo

Chemical ontology


PathwaySuperclassClass
Alkaloids|AlkaloidsLysine alkaloids|Tyrosine alkaloidsIndolizidine alkaloids|Cephalotaxus alkaloids

Molecular Properties

Total atom number45
Heavy atom number24
Bond count28
Number of carbons18
Minimal number of rings5
Maximal number of rings17

Molecular Descriptors

NP-likeness score 1.27
Alogp0.71
Alogp20.51
Apol 50.7927
Bpol 30.6853
EccentricConnectivityIndexDescriptor 384
FmfDescriptor 0.8333
Fsp3 0.5556
FragmentComplexityDescriptor 1849.06
PetitjeanNumber 0.4444
LipinskiRuleOf5Failures 0
WienerPathNumber1068
Xlogp 0.605
ZagrebIndex 146
TopoPSA 71.39