Q105261890

[object Object]
Name(2r,3s,4s,5r,6s)-2-(hydroxymethyl)-6-[2-methoxy-4-(prop-2-en-1-yl)-6-{[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-({[(2s,3r,4s,5s)-3,4,5-trihydroxyoxan-2-yl]oxy}methyl)oxan-2-yl]oxy}phenoxy]oxane-3,4,5-triol
WikidataQ105261890
Mol. formulaC27H40O17
CAS registry number-
Mol. weight636.5974

Representations

Temporary LOTUS idLTS0082012
Name(2r,3s,4s,5r,6s)-2-(hydroxymethyl)-6-[2-methoxy-4-(prop-2-en-1-yl)-6-{[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-({[(2s,3r,4s,5s)-3,4,5-trihydroxyoxan-2-yl]oxy}methyl)oxan-2-yl]oxy}phenoxy]oxane-3,4,5-triol
Canonical SMILESC=CCc1cc(OC)c(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c(O[C@@H]2O[C@H](CO[C@@H]3OC[C@H](O)[C@H](O)[C@H]3O)[C@@H](O)[C@H](O)[C@H]2O)c1
2D SMILESC=CCc1cc(OC)c(OC2OC(CO)C(O)C(O)C2O)c(OC2OC(COC3OCC(O)C(O)C3O)C(O)C(O)C2O)c1
IUPAC name(2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-[2-methoxy-4-(prop-2-en-1-yl)-6-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-({[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxy}methyl)oxan-2-yl]oxy}phenoxy]oxane-3,4,5-triol
InChIInChI=1S/C27H40O17/c1-3-4-10-5-12(38-2)24(44-27-23(37)19(33)17(31)14(7-28)42-27)13(6-10)41-26-22(36)20(34)18(32)15(43-26)9-40-25-21(35)16(30)11(29)8-39-25/h3,5-6,11,14-23,25-37H,1,4,7-9H2,2H3/t11-,14+,15+,16-,17+,18+,19-,20-,21+,22+,23+,25-,26+,27-/m0/s1
InChIKeySVDWENSOHYWMAU-LDSJIWQESA-N
Deep SMILEScould not be computed
Murcko Frameworkc1ccccc1

Organism taxonomy


DomainKingdomPhylumFamilyGenusSpeciesLink to taxonomyLink to Wikidata
 Eukaryota  Archaeplastida  Streptophyta  Campanulaceae  Adenophora  Adenophora triphylla Wikidata logo
Ref:
Wikidata logo

Chemical ontology


PathwaySuperclassClass
Shikimates and Phenylpropanoids--

Molecular Properties

Total atom number84
Heavy atom number44
Bond count47
Number of carbons27
Minimal number of rings4
Maximal number of rings4

Molecular Descriptors

NP-likeness score 1
Alogp-2.76
Alogp27.61
Apol 87.8257
Bpol 57.1403
EccentricConnectivityIndexDescriptor 1293
FmfDescriptor 0.6364
Fsp3 0.7037
FragmentComplexityDescriptor 5677.17
PetitjeanNumber 0.5
LipinskiRuleOf5Failures 4
WienerPathNumber7003
Xlogp -1.756
ZagrebIndex 230
TopoPSA 266.91