Q27108487

[object Object]
NameTripteroside
WikidataQ27108487
Mol. formulaC19H18O11
CAS registry number-
Mol. weight422.3404

Representations

Temporary LOTUS idLTS0210431
NameTripteroside
Canonical SMILESO=c1c2cc(O)c(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc2oc2cc(O)cc(O)c12
2D SMILESO=c1c2cc(O)c(OC3OC(CO)C(O)C(O)C3O)cc2oc2cc(O)cc(O)c12
IUPAC name1,3,7-trihydroxy-6-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-9H-xanthen-9-one
InChIInChI=1S/C19H18O11/c20-5-13-16(25)17(26)18(27)19(30-13)29-11-4-10-7(3-8(11)22)15(24)14-9(23)1-6(21)2-12(14)28-10/h1-4,13,16-23,25-27H,5H2/t13-,16-,17+,18-,19-/m1/s1
InChIKeyDSJIWZUDANJKCU-LQDZTQBFSA-N
Deep SMILEScould not be computed
Murcko FrameworkO1c2ccccc2Cc3ccccc13

Organism taxonomy


DomainKingdomPhylumFamilyGenusSpeciesLink to taxonomyLink to Wikidata
 Eukaryota  Archaeplastida  Streptophyta  Hypericaceae  Hypericum  Hypericum patulum Wikidata logo
Ref:
Wikidata logo

DomainKingdomPhylumFamilyGenusSpeciesLink to taxonomyLink to Wikidata
 Eukaryota  Archaeplastida  Streptophyta  Asteraceae  Delairea  Delairea odorata Wikidata logo
Ref:
Wikidata logo

DomainKingdomPhylumFamilyGenusSpeciesLink to taxonomyLink to Wikidata
 Eukaryota  Archaeplastida  Streptophyta  Gentianaceae  Tripterospermum  Tripterospermum taiwanense Wikidata logo
Ref:
Wikidata logo

Chemical ontology


PathwaySuperclassClass
Shikimates and PhenylpropanoidsXanthonesPlant xanthones

Molecular Properties

Total atom number48
Heavy atom number30
Bond count33
Number of carbons19
Minimal number of rings4
Maximal number of rings7

Molecular Descriptors

NP-likeness score 1
Alogp0.25
Alogp20.06
Apol 54.2643
Bpol 26.3837
EccentricConnectivityIndexDescriptor 671
FmfDescriptor 0.7
Fsp3 0.3158
FragmentComplexityDescriptor 1731.11
PetitjeanNumber 0.4615
LipinskiRuleOf5Failures 1
WienerPathNumber2428
Xlogp 1.014
ZagrebIndex 166
TopoPSA 190.28