Q105327761

[object Object]
Name(2s)-8-[(2s,3r)-5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxo-2,3-dihydro-1-benzopyran-3-yl]-2-(3,4-dihydroxyphenyl)-5-hydroxy-7-{[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-2,3-dihydro-1-benzopyran-4-one
WikidataQ105327761
Mol. formulaC36H32O16
CAS registry number-
Mol. weight720.6311

Representations

Temporary LOTUS idLTS0191404
Name(2s)-8-[(2s,3r)-5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxo-2,3-dihydro-1-benzopyran-3-yl]-2-(3,4-dihydroxyphenyl)-5-hydroxy-7-{[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-2,3-dihydro-1-benzopyran-4-one
Canonical SMILESO=C1C[C@@H](c2ccc(O)c(O)c2)Oc2c1c(O)cc(O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)c2[C@H]1C(=O)c2c(O)cc(O)cc2O[C@@H]1c1ccc(O)cc1
2D SMILESO=C1CC(c2ccc(O)c(O)c2)Oc2c1c(O)cc(OC1OC(CO)C(O)C(O)C1O)c2C1C(=O)c2c(O)cc(O)cc2OC1c1ccc(O)cc1
IUPAC name(2S)-8-[(2S,3R)-5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxo-3,4-dihydro-2H-1-benzopyran-3-yl]-2-(3,4-dihydroxyphenyl)-5-hydroxy-7-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3,4-dihydro-2H-1-benzopyran-4-one
InChIInChI=1S/C36H32O16/c37-12-25-30(45)32(47)33(48)36(52-25)51-24-11-21(44)26-20(43)10-22(14-3-6-17(40)18(41)7-14)49-35(26)28(24)29-31(46)27-19(42)8-16(39)9-23(27)50-34(29)13-1-4-15(38)5-2-13/h1-9,11,22,25,29-30,32-34,36-42,44-45,47-48H,10,12H2/t22-,25+,29-,30+,32-,33+,34+,36+/m0/s1
InChIKeyXGQOXAVFFQEOBL-CALYIKIKSA-N
Deep SMILEScould not be computed
Murcko FrameworkO1c2ccccc2CC(c3cccc4c3OC(c5ccccc5)CC4)C1c6ccccc6

Organism taxonomy


DomainKingdomPhylumFamilyGenusSpeciesLink to taxonomyLink to Wikidata
 Eukaryota  Archaeplastida  Streptophyta  Clusiaceae  Garcinia  Garcinia multiflora Wikidata logo
 Eukaryota  Archaeplastida  Streptophyta  Clusiaceae  Garcinia  Garcinia dulcis Wikidata logo
Ref:
Wikidata logo

DomainKingdomPhylumFamilyGenusSpeciesLink to taxonomyLink to Wikidata
 Eukaryota  Archaeplastida  Streptophyta  Clusiaceae  Garcinia  Garcinia xanthochymus Wikidata logo
Ref:
Wikidata logo

Chemical ontology


PathwaySuperclassClass
Shikimates and PhenylpropanoidsFlavonoidsFlavanones

Molecular Properties

Total atom number84
Heavy atom number52
Bond count58
Number of carbons36
Minimal number of rings7
Maximal number of rings9

Molecular Descriptors

NP-likeness score 1.02
Alogp2.09
Alogp24.36
Apol 97.5294
Bpol 44.5626
EccentricConnectivityIndexDescriptor 1346
FmfDescriptor 0.75
Fsp3 0.2778
FragmentComplexityDescriptor 5448.16
PetitjeanNumber 0.4667
LipinskiRuleOf5Failures 2
WienerPathNumber9213
Xlogp 1.975
ZagrebIndex 292
TopoPSA 273.36