Q105348370

[object Object]
Name2-{[2-(4-benzoyl-3-hydroxy-5-methoxyphenoxy)-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy}-6-methyloxane-3,4,5-triol
WikidataQ105348370
Mol. formulaC26H32O13
CAS registry number-
Mol. weight552.5255

Representations

Temporary LOTUS idLTS0200169
Name2-{[2-(4-benzoyl-3-hydroxy-5-methoxyphenoxy)-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy}-6-methyloxane-3,4,5-triol
Canonical SMILESCOc1cc(OC2OC(CO)C(O)C(O)C2OC2OC(C)C(O)C(O)C2O)cc(O)c1C(=O)c1ccccc1
2D SMILESCOc1cc(OC2OC(CO)C(O)C(O)C2OC2OC(C)C(O)C(O)C2O)cc(O)c1C(=O)c1ccccc1
IUPAC name2-{[2-(4-benzoyl-3-hydroxy-5-methoxyphenoxy)-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy}-6-methyloxane-3,4,5-triol
InChIInChI=1S/C26H32O13/c1-11-18(29)21(32)23(34)25(36-11)39-24-22(33)20(31)16(10-27)38-26(24)37-13-8-14(28)17(15(9-13)35-2)19(30)12-6-4-3-5-7-12/h3-9,11,16,18,20-29,31-34H,10H2,1-2H3
InChIKeyYHDYMCMUHNAXIK-UHFFFAOYSA-N
Deep SMILEScould not be computed
Murcko Frameworkc1ccc(cc1)Cc2ccccc2

Organism taxonomy


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

Chemical ontology


PathwaySuperclassClass
PolyketidesPhloroglucinolsAcyl phloroglucinols

Molecular Properties

Total atom number71
Heavy atom number39
Bond count42
Number of carbons26
Minimal number of rings4
Maximal number of rings4

Molecular Descriptors

NP-likeness score 1.03
Alogp-0.08
Alogp20.01
Apol 77.5234
Bpol 45.5206
EccentricConnectivityIndexDescriptor 1087
FmfDescriptor 0.6923
Fsp3 0.5
FragmentComplexityDescriptor 3994.13
PetitjeanNumber 0.4706
LipinskiRuleOf5Failures 2
WienerPathNumber5016
Xlogp 0.968
ZagrebIndex 206
TopoPSA 204.83