Q105221065

[object Object]
Name(1s,7ar)-7-({[(2r)-2,3-dihydroxy-2-[(1s)-1-methoxyethyl]-3-methylbutanoyl]oxy}methyl)-2,3,5,7a-tetrahydro-1h-pyrrolizin-1-yl (2z)-2-methylbut-2-enoate
WikidataQ105221065
Mol. formulaC21H33NO7
CAS registry number-
Mol. weight411.49

Representations

Temporary LOTUS idLTS0029457
Name(1s,7ar)-7-({[(2r)-2,3-dihydroxy-2-[(1s)-1-methoxyethyl]-3-methylbutanoyl]oxy}methyl)-2,3,5,7a-tetrahydro-1h-pyrrolizin-1-yl (2z)-2-methylbut-2-enoate
Canonical SMILESC/C=C(/C)C(=O)O[C@H]1CCN2CC=C(COC(=O)[C@@](O)([C@H](C)OC)C(C)(C)O)[C@H]12
2D SMILESCC=C(C)C(=O)OC1CCN2CC=C(COC(=O)C(O)(C(C)OC)C(C)(C)O)C12
IUPAC name(1S,7aR)-7-({[(2R)-2,3-dihydroxy-2-[(1S)-1-methoxyethyl]-3-methylbutanoyl]oxy}methyl)-2,3,5,7a-tetrahydro-1H-pyrrolizin-1-yl (2Z)-2-methylbut-2-enoate
InChIInChI=1S/C21H33NO7/c1-7-13(2)18(23)29-16-9-11-22-10-8-15(17(16)22)12-28-19(24)21(26,14(3)27-6)20(4,5)25/h7-8,14,16-17,25-26H,9-12H2,1-6H3/b13-7-/t14-,16-,17+,21-/m0/s1
InChIKeyQHOZSLCIKHUPSU-LPLKQDONSA-N
Deep SMILEScould not be computed
Murcko FrameworkC1=CC2N(C1)CCC2

Organism taxonomy


DomainKingdomPhylumFamilyGenusSpeciesLink to taxonomyLink to Wikidata
 Eukaryota  Archaeplastida  Streptophyta  Boraginaceae  Cynoglossum  Cynoglossum officinale Wikidata logo
Ref:
Wikidata logo

Chemical ontology


PathwaySuperclassClass
AlkaloidsOrnithine alkaloidsPyrrolizidine alkaloids

Molecular Properties

Total atom number62
Heavy atom number29
Bond count30
Number of carbons21
Minimal number of rings2
Maximal number of rings3

Molecular Descriptors

NP-likeness score 0.97
Alogp1.38
Alogp21.91
Apol 65.6782
Bpol 45.7198
EccentricConnectivityIndexDescriptor 634
FmfDescriptor 0.2759
Fsp3 0.7143
FragmentComplexityDescriptor 3157.08
PetitjeanNumber 0.5
LipinskiRuleOf5Failures 0
WienerPathNumber2337
Xlogp 0.514
ZagrebIndex 150
TopoPSA 105.53