Q105211931

[object Object]
Name(2s,3s,4s,5r,6r)-6-{[(2s,3r,4s,5s,6r)-4,5-dihydroxy-2-{[5-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-4-oxochromen-7-yl]oxy}-6-(hydroxymethyl)oxan-3-yl]oxy}-3,4,5-trihydroxyoxane-2-carboxylic acid
WikidataQ105211931
Mol. formulaC28H30O17
CAS registry number-
Mol. weight638.5287

Representations

Temporary LOTUS idLTS0223778
Name(2s,3s,4s,5r,6r)-6-{[(2s,3r,4s,5s,6r)-4,5-dihydroxy-2-{[5-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-4-oxochromen-7-yl]oxy}-6-(hydroxymethyl)oxan-3-yl]oxy}-3,4,5-trihydroxyoxane-2-carboxylic acid
Canonical SMILESCOc1cc(-c2cc(=O)c3c(O)cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O[C@@H]4O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]4O)cc3o2)ccc1O
2D SMILESCOc1cc(-c2cc(=O)c3c(O)cc(OC4OC(CO)C(O)C(O)C4OC4OC(C(=O)O)C(O)C(O)C4O)cc3o2)ccc1O
IUPAC name(2S,3S,4S,5R,6R)-6-{[(2S,3R,4S,5S,6R)-4,5-dihydroxy-2-{[5-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-4-oxo-4H-chromen-7-yl]oxy}-6-(hydroxymethyl)oxan-3-yl]oxy}-3,4,5-trihydroxyoxane-2-carboxylic acid
InChIInChI=1S/C28H30O17/c1-40-15-4-9(2-3-11(15)30)14-7-13(32)18-12(31)5-10(6-16(18)42-14)41-28-25(21(35)19(33)17(8-29)43-28)45-27-23(37)20(34)22(36)24(44-27)26(38)39/h2-7,17,19-25,27-31,33-37H,8H2,1H3,(H,38,39)/t17-,19-,20+,21+,22+,23-,24+,25-,27+,28-/m1/s1
InChIKeyPNHGTHGNROOTDD-NDAVQDCPSA-N
Deep SMILEScould not be computed
Murcko FrameworkO1c2ccccc2CC=C1c3ccccc3

Organism taxonomy


DomainKingdomPhylumFamilyGenusSpeciesLink to taxonomyLink to Wikidata
 Eukaryota  Archaeplastida  Streptophyta  Hydrocharitaceae  Stratiotes  Stratiotes aloides Wikidata logo
Ref:
Wikidata logo

Chemical ontology


PathwaySuperclassClass
Shikimates and PhenylpropanoidsFlavonoidsFlavones

Molecular Properties

Total atom number75
Heavy atom number45
Bond count49
Number of carbons28
Minimal number of rings5
Maximal number of rings6

Molecular Descriptors

NP-likeness score 1
Alogp-0.43
Alogp20.19
Apol 82.9178
Bpol 46.2082
EccentricConnectivityIndexDescriptor 1361
FmfDescriptor 0.6667
Fsp3 0.4286
FragmentComplexityDescriptor 4261.17
PetitjeanNumber 0.5
LipinskiRuleOf5Failures 3
WienerPathNumber7426
Xlogp 0.629
ZagrebIndex 244
TopoPSA 275.5