Q27260775

[object Object]
NameSophorabioside
WikidataQ27260775
Mol. formulaC27H30O14
CAS registry number-
Mol. weight578.5198

Representations

Temporary LOTUS idLTS0136219
NameSophorabioside
Canonical SMILESC[C@@H]1O[C@@H](O[C@H]2[C@H](Oc3ccc(-c4coc5cc(O)cc(O)c5c4=O)cc3)O[C@H](CO)[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O
2D SMILESCC1OC(OC2C(Oc3ccc(-c4coc5cc(O)cc(O)c5c4=O)cc3)OC(CO)C(O)C2O)C(O)C(O)C1O
IUPAC name3-(4-{[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-{[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}oxan-2-yl]oxy}phenyl)-5,7-dihydroxy-4H-chromen-4-one
InChIInChI=1S/C27H30O14/c1-10-19(31)22(34)24(36)26(38-10)41-25-23(35)21(33)17(8-28)40-27(25)39-13-4-2-11(3-5-13)14-9-37-16-7-12(29)6-15(30)18(16)20(14)32/h2-7,9-10,17,19,21-31,33-36H,8H2,1H3/t10-,17+,19-,21+,22+,23-,24+,25+,26-,27+/m0/s1
InChIKeySNJVNAXLTOIYQN-XQCQZFFBSA-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

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

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

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

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

DomainKingdomPhylumFamilyGenusSpeciesLink to taxonomyLink to Wikidata
 Eukaryota  Archaeplastida  Streptophyta  Fabaceae  Styphnolobium  Styphnolobium japonicum 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-0.03
Alogp20
Apol 78.7518
Bpol 43.3342
EccentricConnectivityIndexDescriptor 1313
FmfDescriptor 0.7317
Fsp3 0.4444
FragmentComplexityDescriptor 3985.14
PetitjeanNumber 0.4737
LipinskiRuleOf5Failures 2
WienerPathNumber6104
Xlogp 1.191
ZagrebIndex 224
TopoPSA 228.97