Q105032324

[object Object]
Name(1r,7r,7ar)-7-({[(2r,3r)-2,3-dihydroxy-2-methylbutanoyl]oxy}methyl)-hexahydro-1h-pyrrolizin-1-yl 2-hydroxybenzoate
WikidataQ105032324
Mol. formulaC20H27NO7
CAS registry number-
Mol. weight393.4317

Representations

Temporary LOTUS idLTS0010467
Name(1r,7r,7ar)-7-({[(2r,3r)-2,3-dihydroxy-2-methylbutanoyl]oxy}methyl)-hexahydro-1h-pyrrolizin-1-yl 2-hydroxybenzoate
Canonical SMILESC[C@@H](O)[C@@](C)(O)C(=O)OC[C@@H]1CCN2CC[C@@H](OC(=O)c3ccccc3O)[C@@H]12
2D SMILESCC(O)C(C)(O)C(=O)OCC1CCN2CCC(OC(=O)c3ccccc3O)C12
IUPAC name(1R,7R,7aR)-7-({[(2R,3R)-2,3-dihydroxy-2-methylbutanoyl]oxy}methyl)-hexahydro-1H-pyrrolizin-1-yl 2-hydroxybenzoate
InChIInChI=1S/C20H27NO7/c1-12(22)20(2,26)19(25)27-11-13-7-9-21-10-8-16(17(13)21)28-18(24)14-5-3-4-6-15(14)23/h3-6,12-13,16-17,22-23,26H,7-11H2,1-2H3/t12-,13+,16-,17-,20-/m1/s1
InChIKeyHQNBAGWQDKKAMY-UZSUOLLMSA-N
Deep SMILEScould not be computed
Murcko FrameworkO(Cc1ccccc1)C2CCN3CCCC32

Organism taxonomy


DomainKingdomPhylumFamilyGenusSpeciesLink to taxonomyLink to Wikidata
 Eukaryota  Archaeplastida  Streptophyta  Convolvulaceae  Ipomoea  Ipomoea hederifolia Wikidata logo
Ref:
Wikidata logo

Chemical ontology


PathwaySuperclassClass
AlkaloidsOrnithine alkaloidsPyrrolizidine alkaloids

Molecular Properties

Total atom number55
Heavy atom number28
Bond count30
Number of carbons20
Minimal number of rings3
Maximal number of rings4

Molecular Descriptors

NP-likeness score 1.36
Alogp1.05
Alogp21.1
Apol 59.9174
Bpol 37.2446
EccentricConnectivityIndexDescriptor 634
FmfDescriptor 0.5714
Fsp3 0.6
FragmentComplexityDescriptor 2493.08
PetitjeanNumber 0.5
LipinskiRuleOf5Failures 0
WienerPathNumber2186
Xlogp 1.394
ZagrebIndex 148
TopoPSA 116.53