Q105329692

[object Object]
Name{3,4,5-trihydroxy-6-[2-hydroxy-5-(3,5,7-trihydroxy-4-oxo-2,3-dihydro-1-benzopyran-2-yl)phenoxy]oxan-2-yl}methyl 2-phenylacetate
WikidataQ105329692
Mol. formulaC29H28O13
CAS registry number-
Mol. weight584.5259

Representations

Temporary LOTUS idLTS0012899
Name{3,4,5-trihydroxy-6-[2-hydroxy-5-(3,5,7-trihydroxy-4-oxo-2,3-dihydro-1-benzopyran-2-yl)phenoxy]oxan-2-yl}methyl 2-phenylacetate
Canonical SMILESO=C(Cc1ccccc1)OCC1OC(Oc2cc(C3Oc4cc(O)cc(O)c4C(=O)C3O)ccc2O)C(O)C(O)C1O
2D SMILESO=C(Cc1ccccc1)OCC1OC(Oc2cc(C3Oc4cc(O)cc(O)c4C(=O)C3O)ccc2O)C(O)C(O)C1O
IUPAC name{3,4,5-trihydroxy-6-[2-hydroxy-5-(3,5,7-trihydroxy-4-oxo-3,4-dihydro-2H-1-benzopyran-2-yl)phenoxy]oxan-2-yl}methyl 2-phenylacetate
InChIInChI=1S/C29H28O13/c30-15-10-17(32)22-19(11-15)40-28(26(37)24(22)35)14-6-7-16(31)18(9-14)41-29-27(38)25(36)23(34)20(42-29)12-39-21(33)8-13-4-2-1-3-5-13/h1-7,9-11,20,23,25-32,34,36-38H,8,12H2
InChIKeyXKSOGTOYEPHNBP-UHFFFAOYSA-N
Deep SMILEScould not be computed
Murcko FrameworkO1c2ccccc2CCC1c3ccccc3.c1ccccc1

Organism taxonomy


DomainKingdomPhylumFamilyGenusSpeciesLink to taxonomyLink to Wikidata
 Eukaryota  Archaeplastida  Streptophyta  Pinaceae  Pinus  Pinus massoniana Wikidata logo
Ref:
Wikidata logo

Chemical ontology


PathwaySuperclassClass
Shikimates and PhenylpropanoidsFlavonoidsDihydroflavonols

Molecular Properties

Total atom number70
Heavy atom number42
Bond count46
Number of carbons29
Minimal number of rings5
Maximal number of rings6

Molecular Descriptors

NP-likeness score 1.02
Alogp1.66
Alogp22.75
Apol 80.1362
Bpol 40.1898
EccentricConnectivityIndexDescriptor 1404
FmfDescriptor 0.7857
Fsp3 0.3103
FragmentComplexityDescriptor 3754.13
PetitjeanNumber 0.5
LipinskiRuleOf5Failures 2
WienerPathNumber6677
Xlogp 1.554
ZagrebIndex 226
TopoPSA 212.67