Q27133850

[object Object]
NameAncistrotanzanine a
WikidataQ27133850
Mol. formulaC25H27NO4
CAS registry number-
Mol. weight405.4871

Representations

Temporary LOTUS idLTS0247500
NameAncistrotanzanine a
Canonical SMILESCOc1cc(OC)c(-c2c(C)cc3cccc(OC)c3c2O)c2c1C(C)=N[C@@H](C)C2
2D SMILESCOc1cc(OC)c(-c2c(C)cc3cccc(OC)c3c2O)c2c1C(C)=NC(C)C2
IUPAC name2-[(3S)-6,8-dimethoxy-1,3-dimethyl-3,4-dihydroisoquinolin-5-yl]-8-methoxy-3-methylnaphthalen-1-ol
InChIInChI=1S/C25H27NO4/c1-13-10-16-8-7-9-18(28-4)23(16)25(27)21(13)24-17-11-14(2)26-15(3)22(17)19(29-5)12-20(24)30-6/h7-10,12,14,27H,11H2,1-6H3/t14-/m0/s1
InChIKeyQGIHYQPVZRSTNP-AWEZNQCLSA-N
Deep SMILEScould not be computed
Murcko FrameworkN1=Cc2cccc(-c3ccc4ccccc4c3)c2CC1

Organism taxonomy


DomainKingdomPhylumFamilyGenusSpeciesLink to taxonomyLink to Wikidata
 Eukaryota  Archaeplastida  Streptophyta  Ancistrocladaceae  Ancistrocladus  Ancistrocladus tanzaniensis Wikidata logo
Ref:
Wikidata logo

DomainKingdomPhylumFamilyGenusSpeciesLink to taxonomyLink to Wikidata
 Eukaryota  Archaeplastida  Streptophyta  Ancistrocladaceae  Ancistrocladus  Ancistrocladus tanzaniensis Wikidata logo
Ref:
Wikidata logo

Chemical ontology


PathwaySuperclassClass
AlkaloidsTyrosine alkaloidsIsoquinoline alkaloids

Molecular Properties

Total atom number57
Heavy atom number30
Bond count33
Number of carbons25
Minimal number of rings4
Maximal number of rings6

Molecular Descriptors

NP-likeness score 1
Alogp4.88
Alogp223.8
Apol 66.3114
Bpol 36.5846
EccentricConnectivityIndexDescriptor 556
FmfDescriptor 0.6667
Fsp3 0.32
FragmentComplexityDescriptor 2730.05
PetitjeanNumber 0.4545
LipinskiRuleOf5Failures 1
WienerPathNumber2109
Xlogp 5.461
ZagrebIndex 164
TopoPSA 60.28