Q104963643

[object Object]
Name2-[4-hydroxy-2-(2,4,6-trihydroxybenzoyl)phenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
WikidataQ104963643
Mol. formulaC19H20O11
CAS registry number-
Mol. weight424.3563

Representations

Temporary LOTUS idLTS0161274
Name2-[4-hydroxy-2-(2,4,6-trihydroxybenzoyl)phenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
Canonical SMILESO=C(c1cc(O)ccc1OC1OC(CO)C(O)C(O)C1O)c1c(O)cc(O)cc1O
2D SMILESO=C(c1cc(O)ccc1OC1OC(CO)C(O)C(O)C1O)c1c(O)cc(O)cc1O
IUPAC name2-[4-hydroxy-2-(2,4,6-trihydroxybenzoyl)phenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
InChIInChI=1S/C19H20O11/c20-6-13-16(26)17(27)18(28)19(30-13)29-12-2-1-7(21)3-9(12)15(25)14-10(23)4-8(22)5-11(14)24/h1-5,13,16-24,26-28H,6H2
InChIKeyCLNBEVGRQDBTGN-UHFFFAOYSA-N
Deep SMILEScould not be computed
Murcko Frameworkc1ccc(cc1)Cc2ccccc2

Organism taxonomy


DomainKingdomPhylumFamilyGenusSpeciesLink to taxonomyLink to Wikidata
 Eukaryota  Archaeplastida  Streptophyta  Hypericaceae  Hypericum  Hypericum annulatum Wikidata logo
Ref:
Wikidata logo

Chemical ontology


PathwaySuperclassClass
PolyketidesPhloroglucinolsAcyl phloroglucinols

Molecular Properties

Total atom number50
Heavy atom number30
Bond count32
Number of carbons19
Minimal number of rings3
Maximal number of rings3

Molecular Descriptors

NP-likeness score 1.02
Alogp-0.01
Alogp20
Apol 55.5979
Bpol 26.6541
EccentricConnectivityIndexDescriptor 632
FmfDescriptor 0.6667
Fsp3 0.3158
FragmentComplexityDescriptor 1834.11
PetitjeanNumber 0.4615
LipinskiRuleOf5Failures 1
WienerPathNumber2376
Xlogp 1.098
ZagrebIndex 158
TopoPSA 197.37