Q105011713

[object Object]
Name3-{[4,5-dihydroxy-6-(hydroxymethyl)-3-[(3,4,5-trihydroxy-6-{[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]methyl}oxan-2-yl)oxy]oxan-2-yl]oxy}-5-hydroxy-2-(4-hydroxyphenyl)-7-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]-2,3-dihydro-1-benzopyran-4-one
WikidataQ105011713
Mol. formulaC39H52O24
CAS registry number-
Mol. weight904.8173

Representations

Temporary LOTUS idLTS0069941
Name3-{[4,5-dihydroxy-6-(hydroxymethyl)-3-[(3,4,5-trihydroxy-6-{[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]methyl}oxan-2-yl)oxy]oxan-2-yl]oxy}-5-hydroxy-2-(4-hydroxyphenyl)-7-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]-2,3-dihydro-1-benzopyran-4-one
Canonical SMILESCC1OC(OCC2OC(OC3C(OC4C(=O)c5c(O)cc(OC6OC(C)C(O)C(O)C6O)cc5OC4c4ccc(O)cc4)OC(CO)C(O)C3O)C(O)C(O)C2O)C(O)C(O)C1O
2D SMILESCC1OC(OCC2OC(OC3C(OC4C(=O)c5c(O)cc(OC6OC(C)C(O)C(O)C6O)cc5OC4c4ccc(O)cc4)OC(CO)C(O)C3O)C(O)C(O)C2O)C(O)C(O)C1O
IUPAC name3-{[4,5-dihydroxy-6-(hydroxymethyl)-3-[(3,4,5-trihydroxy-6-{[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]methyl}oxan-2-yl)oxy]oxan-2-yl]oxy}-5-hydroxy-2-(4-hydroxyphenyl)-7-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]-3,4-dihydro-2H-1-benzopyran-4-one
InChIInChI=1S/C39H52O24/c1-11-21(43)26(48)30(52)36(56-11)55-10-19-24(46)28(50)32(54)38(61-19)63-35-29(51)23(45)18(9-40)60-39(35)62-34-25(47)20-16(42)7-15(58-37-31(53)27(49)22(44)12(2)57-37)8-17(20)59-33(34)13-3-5-14(41)6-4-13/h3-8,11-12,18-19,21-24,26-46,48-54H,9-10H2,1-2H3
InChIKeyGMDZFUKVBZVTQN-UHFFFAOYSA-N
Deep SMILEScould not be computed
Murcko FrameworkO1c2ccccc2CCC1c3ccccc3

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|FlavonoidsDihydroflavonols|Flavanones

Molecular Properties

Total atom number115
Heavy atom number63
Bond count69
Number of carbons39
Minimal number of rings7
Maximal number of rings8

Molecular Descriptors

NP-likeness score 1.02
Alogp-3.62
Alogp213.08
Apol 122.5612
Bpol 75.0488
EccentricConnectivityIndexDescriptor 2558
FmfDescriptor 0.7143
Fsp3 0.6667
FragmentComplexityDescriptor 10735.24
PetitjeanNumber 0.48
LipinskiRuleOf5Failures 4
WienerPathNumber18410
Xlogp -2.817
ZagrebIndex 346
TopoPSA 383.36