Q105384266

[object Object]
NameMethyl (3s)-4-(2-hydroxy-3-{[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)-3-methyl-4-oxobutanoate
WikidataQ105384266
Mol. formulaC18H24O10
CAS registry number-
Mol. weight400.3779

Representations

Temporary LOTUS idLTS0228267
NameMethyl (3s)-4-(2-hydroxy-3-{[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)-3-methyl-4-oxobutanoate
Canonical SMILESCOC(=O)C[C@H](C)C(=O)c1cccc(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c1O
2D SMILESCOC(=O)CC(C)C(=O)c1cccc(OC2OC(CO)C(O)C(O)C2O)c1O
IUPAC namemethyl (3S)-4-(2-hydroxy-3-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)-3-methyl-4-oxobutanoate
InChIInChI=1S/C18H24O10/c1-8(6-12(20)26-2)13(21)9-4-3-5-10(14(9)22)27-18-17(25)16(24)15(23)11(7-19)28-18/h3-5,8,11,15-19,22-25H,6-7H2,1-2H3/t8-,11+,15+,16-,17+,18+/m0/s1
InChIKeyZVFWDSLLUZMSDS-DLDJOBQVSA-N
Deep SMILEScould not be computed
Murcko Frameworkc1ccccc1

Organism taxonomy


DomainKingdomPhylumFamilyGenusSpeciesLink to taxonomyLink to Wikidata
 Eukaryota  Archaeplastida  Streptophyta  Plumbaginaceae  Plumbago  Plumbago zeylanica Wikidata logo
Ref:
Wikidata logo

Chemical ontology


PathwaySuperclassClass
Polyketides--

Molecular Properties

Total atom number52
Heavy atom number28
Bond count29
Number of carbons18
Minimal number of rings2
Maximal number of rings2

Molecular Descriptors

NP-likeness score 1.04
Alogp-0.34
Alogp20.11
Apol 55.703
Bpol 33.901
EccentricConnectivityIndexDescriptor 611
FmfDescriptor 0.4643
Fsp3 0.5556
FragmentComplexityDescriptor 2053.1
PetitjeanNumber 0.5
LipinskiRuleOf5Failures 0
WienerPathNumber2128
Xlogp -0.074
ZagrebIndex 140
TopoPSA 162.98