Q27105249

[object Object]
Name(-)-tylocrebrine
WikidataQ27105249
Mol. formulaC24H27NO4
CAS registry number-
Mol. weight393.4764

Representations

Temporary LOTUS idLTS0017265
Name(-)-tylocrebrine
Canonical SMILESCOc1cc2c3c(c4ccc(OC)c(OC)c4c2cc1OC)CN1CCC[C@H]1C3
2D SMILESCOc1cc2c3c(c4ccc(OC)c(OC)c4c2cc1OC)CN1CCCC1C3
IUPAC name(20S)-4,5,9,10-tetramethoxy-16-azapentacyclo[12.7.0.0²,⁷.0⁸,¹³.0¹⁶,²⁰]henicosa-1(14),2(7),3,5,8(13),9,11-heptaene
InChIInChI=1S/C24H27NO4/c1-26-20-8-7-15-19-13-25-9-5-6-14(25)10-16(19)17-11-21(27-2)22(28-3)12-18(17)23(15)24(20)29-4/h7-8,11-12,14H,5-6,9-10,13H2,1-4H3/t14-/m0/s1
InChIKeyYFEPHJVWLFGWKH-AWEZNQCLSA-N
Deep SMILEScould not be computed
Murcko Frameworkc1ccc2c(c1)c3ccccc3c4c2CN5CCCC5C4

Organism taxonomy


KingdomPhylumFamilyGenusSpeciesLink to taxonomy
 Plantae  Tracheophyta  Apocynaceae  Tylophora  Tylophora benthamii 
Ref:

DomainKingdomPhylumFamilyGenusSpeciesLink to taxonomyLink to Wikidata
 Eukaryota  Archaeplastida  Streptophyta  Moraceae  Ficus  Ficus septica Wikidata logo
Ref:
Wikidata logo

Chemical ontology


PathwaySuperclassClass
AlkaloidsLysine alkaloidsIndolizidine alkaloids

Molecular Properties

Total atom number56
Heavy atom number29
Bond count33
Number of carbons24
Minimal number of rings5
Maximal number of rings16

Molecular Descriptors

NP-likeness score 1
Alogp4.22
Alogp217.8
Apol 64.5514
Bpol 39.1606
EccentricConnectivityIndexDescriptor 527
FmfDescriptor 0.7241
Fsp3 0.4167
FragmentComplexityDescriptor 2788.05
PetitjeanNumber 0.4
LipinskiRuleOf5Failures 0
WienerPathNumber1903
Xlogp 4.086
ZagrebIndex 164
TopoPSA 40.16