Q105172754

[object Object]
NameMethyl 2-{6'-ethenyl-2-hydroxy-3',5',6',7',8',8'a-hexahydro-2'h-spiro[indole-3,1'-indolizin]-7'-yl}-3-methoxyprop-2-enoate
WikidataQ105172754
Mol. formulaC22H26N2O4
CAS registry number-
Mol. weight382.4537

Representations

Temporary LOTUS idLTS0034184
NameMethyl 2-{6'-ethenyl-2-hydroxy-3',5',6',7',8',8'a-hexahydro-2'h-spiro[indole-3,1'-indolizin]-7'-yl}-3-methoxyprop-2-enoate
Canonical SMILESC=CC1CN2CCC3(C(O)=Nc4ccccc43)C2CC1C(=COC)C(=O)OC
2D SMILESC=CC1CN2CCC3(C(O)=Nc4ccccc43)C2CC1C(=COC)C(=O)OC
IUPAC namemethyl 2-{6'-ethenyl-2-hydroxy-3',5',6',7',8',8'a-hexahydro-2'H-spiro[indole-3,1'-indolizin]-7'-yl}-3-methoxyprop-2-enoate
InChIInChI=1S/C22H26N2O4/c1-4-14-12-24-10-9-22(17-7-5-6-8-18(17)23-21(22)26)19(24)11-15(14)16(13-27-2)20(25)28-3/h4-8,13-15,19H,1,9-12H2,2-3H3,(H,23,26)
InChIKeyMUVGVMUWMAGNSY-UHFFFAOYSA-N
Deep SMILEScould not be computed
Murcko FrameworkN1=CC2(c3ccccc13)CCN4CCCCC42

Organism taxonomy


DomainKingdomPhylumFamilyGenusSpeciesLink to taxonomyLink to Wikidata
 Eukaryota  Archaeplastida  Streptophyta  Rubiaceae  Mitragyna  Mitragyna rotundifolia Wikidata logo
Ref:
Wikidata logo

DomainKingdomPhylumFamilyGenusSpeciesLink to taxonomyLink to Wikidata
 Eukaryota  Archaeplastida  Streptophyta  Rubiaceae  Uncaria  Uncaria borneensis Wikidata logo
Ref:
Wikidata logo

DomainKingdomPhylumFamilyGenusSpeciesLink to taxonomyLink to Wikidata
 Eukaryota  Archaeplastida  Streptophyta  Rubiaceae  Mitragyna  Mitragyna parvifolia Wikidata logo
Ref:
Wikidata logo

DomainKingdomPhylumFamilyGenusSpeciesLink to taxonomyLink to Wikidata
 Eukaryota  Archaeplastida  Streptophyta  Rubiaceae  Uncaria  Uncaria sinensis Wikidata logo
Ref:
Wikidata logo

DomainKingdomPhylumFamilyGenusSpeciesLink to taxonomyLink to Wikidata
 Eukaryota  Archaeplastida  Streptophyta  Rubiaceae  Uncaria  Uncaria rhynchophylla Wikidata logo
Ref:
Wikidata logo

Chemical ontology


PathwaySuperclassClass
AlkaloidsTryptophan alkaloidsCorynanthe type

Molecular Properties

Total atom number54
Heavy atom number28
Bond count31
Number of carbons22
Minimal number of rings4
Maximal number of rings6

Molecular Descriptors

NP-likeness score 0.98
Alogp1.84
Alogp23.38
Apol 61.4646
Bpol 36.5134
EccentricConnectivityIndexDescriptor 521
FmfDescriptor 0.6071
Fsp3 0.4545
FragmentComplexityDescriptor 2493.06
PetitjeanNumber 0.4545
LipinskiRuleOf5Failures 0
WienerPathNumber1808
Xlogp 2.391
ZagrebIndex 154
TopoPSA 71.36