Q105165260

[object Object]
Name3-{4-[(4,5-dihydroxy-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-6-{[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]methyl}oxan-2-yl)oxy]phenyl}-5-hydroxy-7-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]chromen-4-one
WikidataQ105165260
Mol. formulaC39H50O23
CAS registry number-
Mol. weight886.8021

Representations

Temporary LOTUS idLTS0077321
Name3-{4-[(4,5-dihydroxy-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-6-{[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]methyl}oxan-2-yl)oxy]phenyl}-5-hydroxy-7-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]chromen-4-one
Canonical SMILESCC1OC(OCC2OC(Oc3ccc(-c4coc5cc(OC6OC(C)C(O)C(O)C6O)cc(O)c5c4=O)cc3)C(OC3OC(CO)C(O)C(O)C3O)C(O)C2O)C(O)C(O)C1O
2D SMILESCC1OC(OCC2OC(Oc3ccc(-c4coc5cc(OC6OC(C)C(O)C(O)C6O)cc(O)c5c4=O)cc3)C(OC3OC(CO)C(O)C(O)C3O)C(O)C2O)C(O)C(O)C1O
IUPAC name3-{4-[(4,5-dihydroxy-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-6-{[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]methyl}oxan-2-yl)oxy]phenyl}-5-hydroxy-7-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]-4H-chromen-4-one
InChIInChI=1S/C39H50O23/c1-12-23(42)28(47)32(51)36(56-12)55-11-21-27(46)31(50)35(62-38-34(53)30(49)26(45)20(9-40)60-38)39(61-21)58-15-5-3-14(4-6-15)17-10-54-19-8-16(7-18(41)22(19)25(17)44)59-37-33(52)29(48)24(43)13(2)57-37/h3-8,10,12-13,20-21,23-24,26-43,45-53H,9,11H2,1-2H3
InChIKeyMIWHJCSFQVQUHS-UHFFFAOYSA-N
Deep SMILEScould not be computed
Murcko FrameworkO1C=C(c2ccccc2)Cc3ccccc13

Organism taxonomy


DomainKingdomPhylumFamilyGenusSpeciesLink to taxonomyLink to Wikidata
 Eukaryota  Archaeplastida  Streptophyta  Fabaceae  Styphnolobium  Styphnolobium japonicum Wikidata logo
Ref:
Wikidata logo

Chemical ontology


PathwaySuperclassClass
Shikimates and Phenylpropanoids|Shikimates and PhenylpropanoidsFlavonoids|IsoflavonoidsFlavones|Flavonols

Molecular Properties

Total atom number112
Heavy atom number62
Bond count68
Number of carbons39
Minimal number of rings7
Maximal number of rings8

Molecular Descriptors

NP-likeness score 1
Alogp-2.79
Alogp27.79
Apol 120.4257
Bpol 72.8623
EccentricConnectivityIndexDescriptor 2740
FmfDescriptor 0.7258
Fsp3 0.6154
FragmentComplexityDescriptor 10142.23
PetitjeanNumber 0.5
LipinskiRuleOf5Failures 4
WienerPathNumber19648
Xlogp -0.949
ZagrebIndex 340
TopoPSA 367.04