Q105381606

[object Object]
Name2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-8-(1-{2-hydroxy-6-[(4-hydroxyphenyl)methoxy]-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl}-1-oxopropan-2-yl)chromen-4-one
WikidataQ105381606
Mol. formulaC37H34O16
CAS registry number-
Mol. weight734.6577

Representations

Temporary LOTUS idLTS0048520
Name2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-8-(1-{2-hydroxy-6-[(4-hydroxyphenyl)methoxy]-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl}-1-oxopropan-2-yl)chromen-4-one
Canonical SMILESCC(C(=O)c1c(O)cc(OC2OC(CO)C(O)C(O)C2O)cc1OCc1ccc(O)cc1)c1c(O)cc(O)c2c(=O)cc(-c3ccc(O)c(O)c3)oc12
2D SMILESCC(C(=O)c1c(O)cc(OC2OC(CO)C(O)C(O)C2O)cc1OCc1ccc(O)cc1)c1c(O)cc(O)c2c(=O)cc(-c3ccc(O)c(O)c3)oc12
IUPAC name2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-8-(1-{2-hydroxy-6-[(4-hydroxyphenyl)methoxy]-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl}-1-oxopropan-2-yl)-4H-chromen-4-one
InChIInChI=1S/C37H34O16/c1-15(29-23(43)11-24(44)30-25(45)12-26(52-36(29)30)17-4-7-20(40)21(41)8-17)32(46)31-22(42)9-19(10-27(31)50-14-16-2-5-18(39)6-3-16)51-37-35(49)34(48)33(47)28(13-38)53-37/h2-12,15,28,33-35,37-44,47-49H,13-14H2,1H3
InChIKeyZQOQOBIMSHICAM-UHFFFAOYSA-N
Deep SMILEScould not be computed
Murcko FrameworkO1C(=CCc2cccc(c12)CCc3ccccc3OCc4ccccc4)c5ccccc5

Organism taxonomy


KingdomPhylumFamilyGenusSpeciesLink to taxonomy
 Plantae  Tracheophyta  Clusiaceae  Garcinia  Garcinia gardneriana 
 Plantae  Tracheophyta  Clusiaceae  Garcinia  Garcinia gardneriana 
Ref:

Chemical ontology


PathwaySuperclassClass
Shikimates and Phenylpropanoids|Shikimates and PhenylpropanoidsFlavonoids|FlavonoidsFlavones|Chalcones

Molecular Properties

Total atom number87
Heavy atom number53
Bond count58
Number of carbons37
Minimal number of rings6
Maximal number of rings7

Molecular Descriptors

NP-likeness score 1.01
Alogp3.52
Alogp212.4
Apol 100.623
Bpol 46.749
EccentricConnectivityIndexDescriptor 1772
FmfDescriptor 0.7358
Fsp3 0.2432
FragmentComplexityDescriptor 5708.16
PetitjeanNumber 0.5
LipinskiRuleOf5Failures 2
WienerPathNumber11368
Xlogp 4.573
ZagrebIndex 288
TopoPSA 277.27