Q105033544

[object Object]
Name(1s,10s)-5-hydroxy-4,11,12-trimethoxy-17-methyl-17-azatetracyclo[8.4.3.0¹,¹⁰.0²,⁷]heptadeca-2,4,6,11-tetraen-13-one
WikidataQ105033544
Mol. formulaC20H25NO5
CAS registry number-
Mol. weight359.417

Representations

Temporary LOTUS idLTS0214811
Name(1s,10s)-5-hydroxy-4,11,12-trimethoxy-17-methyl-17-azatetracyclo[8.4.3.0¹,¹⁰.0²,⁷]heptadeca-2,4,6,11-tetraen-13-one
Canonical SMILESCOC1=C(OC)[C@]23CCc4cc(O)c(OC)cc4[C@]2(CCN3C)CC1=O
2D SMILESCOC1=C(OC)C23CCc4cc(O)c(OC)cc4C2(CCN3C)CC1=O
IUPAC name(1S,10S)-5-hydroxy-4,11,12-trimethoxy-17-methyl-17-azatetracyclo[8.4.3.0¹,¹⁰.0²,⁷]heptadeca-2,4,6,11-tetraen-13-one
InChIInChI=1S/C20H25NO5/c1-21-8-7-19-11-15(23)17(25-3)18(26-4)20(19,21)6-5-12-9-14(22)16(24-2)10-13(12)19/h9-10,22H,5-8,11H2,1-4H3/t19-,20+/m0/s1
InChIKeyHTOHHJTUVLJPIE-VQTJNVASSA-N
Deep SMILEScould not be computed
Murcko Frameworkc1ccc2c(c1)CCC34C=CCCC24CCN3

Organism taxonomy


DomainKingdomPhylumFamilyGenusSpeciesLink to taxonomyLink to Wikidata
 Eukaryota  Archaeplastida  Streptophyta  Menispermaceae  Stephania  Stephania longa Wikidata logo
Ref:
Wikidata logo

Chemical ontology


PathwaySuperclassClass
AlkaloidsTyrosine alkaloidsHasubanan alkaloids

Molecular Properties

Total atom number51
Heavy atom number26
Bond count29
Number of carbons20
Minimal number of rings4
Maximal number of rings10

Molecular Descriptors

NP-likeness score 1.05
Alogp1.05
Alogp21.1
Apol 56.9798
Bpol 36.0162
EccentricConnectivityIndexDescriptor 422
FmfDescriptor 0.6538
Fsp3 0.55
FragmentComplexityDescriptor 2266.06
PetitjeanNumber 0.5
LipinskiRuleOf5Failures 0
WienerPathNumber1347
Xlogp 0.978
ZagrebIndex 150
TopoPSA 68.23