Q105146918

[object Object]
Name6-hydroxy-10',11'-dimethoxy-5'-azaspiro[cyclohexane-1,2'-tricyclo[6.3.1.0⁴,¹²]dodecane]-1'(11'),2,8'(12'),9'-tetraen-4-one
WikidataQ105146918
Mol. formulaC18H21NO4
CAS registry number-
Mol. weight315.3643

Representations

Temporary LOTUS idLTS0245378
Name6-hydroxy-10',11'-dimethoxy-5'-azaspiro[cyclohexane-1,2'-tricyclo[6.3.1.0⁴,¹²]dodecane]-1'(11'),2,8'(12'),9'-tetraen-4-one
Canonical SMILESCOc1cc2c3c(c1OC)C1(C=CC(=O)CC1O)CC3NCC2
2D SMILESCOc1cc2c3c(c1OC)C1(C=CC(=O)CC1O)CC3NCC2
IUPAC name6-hydroxy-10',11'-dimethoxy-5'-azaspiro[cyclohexane-1,2'-tricyclo[6.3.1.0⁴,¹²]dodecane]-1'(11'),2,8'(12'),9'-tetraen-4-one
InChIInChI=1S/C18H21NO4/c1-22-13-7-10-4-6-19-12-9-18(5-3-11(20)8-14(18)21)16(15(10)12)17(13)23-2/h3,5,7,12,14,19,21H,4,6,8-9H2,1-2H3
InChIKeyKWGMHBQBOOGVPN-UHFFFAOYSA-N
Deep SMILEScould not be computed
Murcko Frameworkc1cc2c3c(c1)C4(C=CCCC4)CC3NCC2

Organism taxonomy


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

Chemical ontology


PathwaySuperclassClass
AlkaloidsTyrosine alkaloidsIsoquinoline alkaloids

Molecular Properties

Total atom number44
Heavy atom number23
Bond count26
Number of carbons18
Minimal number of rings4
Maximal number of rings8

Molecular Descriptors

NP-likeness score 1.02
Alogp0.87
Alogp20.76
Apol 49.9907
Bpol 28.4073
EccentricConnectivityIndexDescriptor 350
FmfDescriptor 0.7391
Fsp3 0.5
FragmentComplexityDescriptor 1703.05
PetitjeanNumber 0.4444
LipinskiRuleOf5Failures 0
WienerPathNumber981
Xlogp 0.513
ZagrebIndex 132
TopoPSA 67.79