Q105004613

[object Object]
Name(2s,3s,4r,5r)-2-{[(2r,3r,4r,5s,6r)-3,4-dihydroxy-6-(hydroxymethyl)-5-{[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-4-hydroxy-2,5-bis(hydroxymethyl)oxolan-3-yl (2e)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate
WikidataQ105004613
Mol. formulaC28H40O19
CAS registry number-
Mol. weight680.6069

Representations

Temporary LOTUS idLTS0008987
Name(2s,3s,4r,5r)-2-{[(2r,3r,4r,5s,6r)-3,4-dihydroxy-6-(hydroxymethyl)-5-{[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-4-hydroxy-2,5-bis(hydroxymethyl)oxolan-3-yl (2e)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate
Canonical SMILESCOc1cc(/C=C/C(=O)O[C@H]2[C@H](O)[C@@H](CO)O[C@@]2(CO)O[C@H]2O[C@H](CO)[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@H](O)[C@H]2O)ccc1O
2D SMILESCOc1cc(C=CC(=O)OC2C(O)C(CO)OC2(CO)OC2OC(CO)C(OC3OC(CO)C(O)C(O)C3O)C(O)C2O)ccc1O
IUPAC name(2S,3S,4R,5R)-2-{[(2R,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-4-hydroxy-2,5-bis(hydroxymethyl)oxolan-3-yl (2E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate
InChIInChI=1S/C28H40O19/c1-41-13-6-11(2-4-12(13)33)3-5-17(34)44-25-19(36)15(8-30)46-28(25,10-32)47-27-23(40)21(38)24(16(9-31)43-27)45-26-22(39)20(37)18(35)14(7-29)42-26/h2-6,14-16,18-27,29-33,35-40H,7-10H2,1H3/b5-3+/t14-,15-,16-,18-,19-,20+,21-,22-,23-,24-,25+,26+,27-,28+/m1/s1
InChIKeyFYOKMCCRNALUHS-YAPHLQNESA-N
Deep SMILEScould not be computed
Murcko Frameworkc1ccccc1

Organism taxonomy


DomainKingdomPhylumFamilyGenusSpeciesLink to taxonomyLink to Wikidata
 Eukaryota  Archaeplastida  Streptophyta  Polygalaceae  Polygala  Polygala arillata Wikidata logo
Ref:
Wikidata logo

Chemical ontology


PathwaySuperclassClass
Shikimates and PhenylpropanoidsPhenylpropanoids (C6-C3)Cinnamic acids and derivatives

Molecular Properties

Total atom number87
Heavy atom number47
Bond count50
Number of carbons28
Minimal number of rings4
Maximal number of rings4

Molecular Descriptors

NP-likeness score 1.43
Alogp-3.83
Alogp214.67
Apol 91.1897
Bpol 58.0983
EccentricConnectivityIndexDescriptor 1576
FmfDescriptor 0.617
Fsp3 0.6786
FragmentComplexityDescriptor 5938.19
PetitjeanNumber 0.4762
LipinskiRuleOf5Failures 4
WienerPathNumber8795
Xlogp -4.131
ZagrebIndex 246
TopoPSA 304.21