Q105178491

[object Object]
Name5-{[3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy}-2-(hydroxymethyl)-6-[4-(3-hydroxyprop-1-en-1-yl)-2,6-dimethoxyphenoxy]oxane-3,4-diol
WikidataQ105178491
Mol. formulaC22H32O13
CAS registry number-
Mol. weight504.4826

Representations

Temporary LOTUS idLTS0177688
Name5-{[3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy}-2-(hydroxymethyl)-6-[4-(3-hydroxyprop-1-en-1-yl)-2,6-dimethoxyphenoxy]oxane-3,4-diol
Canonical SMILESCOc1cc(C=CCO)cc(OC)c1OC1OC(CO)C(O)C(O)C1OC1OCC(O)(CO)C1O
2D SMILESCOc1cc(C=CCO)cc(OC)c1OC1OC(CO)C(O)C(O)C1OC1OCC(O)(CO)C1O
IUPAC name5-{[3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy}-2-(hydroxymethyl)-6-[4-(3-hydroxyprop-1-en-1-yl)-2,6-dimethoxyphenoxy]oxane-3,4-diol
InChIInChI=1S/C22H32O13/c1-30-12-6-11(4-3-5-23)7-13(31-2)17(12)34-20-18(16(27)15(26)14(8-24)33-20)35-21-19(28)22(29,9-25)10-32-21/h3-4,6-7,14-16,18-21,23-29H,5,8-10H2,1-2H3
InChIKeyNFIMXUUPAACHLN-UHFFFAOYSA-N
Deep SMILEScould not be computed
Murcko Frameworkc1ccccc1

Organism taxonomy


DomainKingdomPhylumFamilyGenusSpeciesLink to taxonomyLink to Wikidata
 Eukaryota  Archaeplastida  Streptophyta  Polygalaceae  Polygala  Polygala tenuifolia Wikidata logo
Ref:
Wikidata logo

Chemical ontology


PathwaySuperclassClass
Terpenoids|Terpenoids|Monoterpenoids|Menthane monoterpenoids

Molecular Properties

Total atom number67
Heavy atom number35
Bond count37
Number of carbons22
Minimal number of rings3
Maximal number of rings3

Molecular Descriptors

NP-likeness score 1
Alogp-1.92
Alogp23.69
Apol 70.4834
Bpol 46.4786
EccentricConnectivityIndexDescriptor 874
FmfDescriptor 0.5429
Fsp3 0.6364
FragmentComplexityDescriptor 3571.13
PetitjeanNumber 0.5
LipinskiRuleOf5Failures 2
WienerPathNumber3648
Xlogp -1.674
ZagrebIndex 180
TopoPSA 196.99