Q105298038

[object Object]
Name7-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3-(4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)chromen-4-one
WikidataQ105298038
Mol. formulaC27H30O14
CAS registry number-
Mol. weight578.5198

Representations

Temporary LOTUS idLTS0251519
Name7-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3-(4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)chromen-4-one
Canonical SMILESO=c1c(-c2ccc(OC3OC(CO)C(O)C(O)C3O)cc2)coc2cc(OC3OC(CO)C(O)C(O)C3O)ccc12
2D SMILESO=c1c(-c2ccc(OC3OC(CO)C(O)C(O)C3O)cc2)coc2cc(OC3OC(CO)C(O)C(O)C3O)ccc12
IUPAC name7-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3-(4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)-4H-chromen-4-one
InChIInChI=1S/C27H30O14/c28-8-17-20(31)22(33)24(35)26(40-17)38-12-3-1-11(2-4-12)15-10-37-16-7-13(5-6-14(16)19(15)30)39-27-25(36)23(34)21(32)18(9-29)41-27/h1-7,10,17-18,20-29,31-36H,8-9H2
InChIKeyVWEWSCDQMVNOJP-UHFFFAOYSA-N
Deep SMILEScould not be computed
Murcko FrameworkO1C=C(c2ccccc2)Cc3ccccc13

Organism taxonomy


DomainKingdomPhylumFamilyGenusSpeciesLink to taxonomyLink to Wikidata
 Eukaryota  Archaeplastida  Streptophyta  Fabaceae  Pueraria  Pueraria montana 
Ref:

DomainKingdomPhylumFamilyGenusSpeciesLink to taxonomyLink to Wikidata
 Eukaryota  Archaeplastida  Streptophyta  Fabaceae  Maackia  Maackia amurensis Wikidata logo
Ref:
Wikidata logo

Chemical ontology


PathwaySuperclassClass
Shikimates and PhenylpropanoidsIsoflavonoidsIsoflavones

Molecular Properties

Total atom number71
Heavy atom number41
Bond count45
Number of carbons27
Minimal number of rings5
Maximal number of rings6

Molecular Descriptors

NP-likeness score 1
Alogp-0.81
Alogp20.65
Apol 78.7518
Bpol 43.3342
EccentricConnectivityIndexDescriptor 1451
FmfDescriptor 0.7317
Fsp3 0.4444
FragmentComplexityDescriptor 3985.14
PetitjeanNumber 0.4762
LipinskiRuleOf5Failures 3
WienerPathNumber6798
Xlogp 1.125
ZagrebIndex 222
TopoPSA 228.97