Q105247202

[object Object]
Name(2r,3r,4r,5s,6s)-3,4,5-trihydroxy-6-[(6-hydroxy-7-methoxy-4-oxo-2-phenylchromen-5-yl)oxy]oxane-2-carboxylic acid
WikidataQ105247202
Mol. formulaC22H20O11
CAS registry number-
Mol. weight460.3885

Representations

Temporary LOTUS idLTS0007319
Name(2r,3r,4r,5s,6s)-3,4,5-trihydroxy-6-[(6-hydroxy-7-methoxy-4-oxo-2-phenylchromen-5-yl)oxy]oxane-2-carboxylic acid
Canonical SMILESCOc1cc2oc(-c3ccccc3)cc(=O)c2c(O[C@@H]2O[C@@H](C(=O)O)[C@H](O)[C@@H](O)[C@@H]2O)c1O
2D SMILESCOc1cc2oc(-c3ccccc3)cc(=O)c2c(OC2OC(C(=O)O)C(O)C(O)C2O)c1O
IUPAC name(2R,3R,4R,5S,6S)-3,4,5-trihydroxy-6-[(6-hydroxy-7-methoxy-4-oxo-2-phenyl-4H-chromen-5-yl)oxy]oxane-2-carboxylic acid
InChIInChI=1S/C22H20O11/c1-30-13-8-12-14(10(23)7-11(31-12)9-5-3-2-4-6-9)19(15(13)24)32-22-18(27)16(25)17(26)20(33-22)21(28)29/h2-8,16-18,20,22,24-27H,1H3,(H,28,29)/t16-,17-,18+,20-,22-/m1/s1
InChIKeyRXOPIWRTYRCEMW-FHZCGSGISA-N
Deep SMILEScould not be computed
Murcko FrameworkO1c2ccccc2CC=C1c3ccccc3

Organism taxonomy


DomainKingdomPhylumFamilyGenusSpeciesLink to taxonomyLink to Wikidata
 Eukaryota  Archaeplastida  Streptophyta  Lamiaceae  Stachys  Stachys palustris Wikidata logo
Ref:
Wikidata logo

Chemical ontology


PathwaySuperclassClass
Shikimates and PhenylpropanoidsFlavonoidsFlavones

Molecular Properties

Total atom number53
Heavy atom number33
Bond count36
Number of carbons22
Minimal number of rings4
Maximal number of rings5

Molecular Descriptors

NP-likeness score 1
Alogp1.58
Alogp22.5
Apol 60.8779
Bpol 31.4441
EccentricConnectivityIndexDescriptor 756
FmfDescriptor 0.697
Fsp3 0.2727
FragmentComplexityDescriptor 2080.11
PetitjeanNumber 0.5
LipinskiRuleOf5Failures 0
WienerPathNumber3030
Xlogp 2.572
ZagrebIndex 178
TopoPSA 176.12