Q105338596

[object Object]
Name(2r,3r,4r,5r,6r)-6-[2-(3,4-dihydroxyphenyl)ethoxy]-5-hydroxy-4-{[(2s,3r,4r,5r,6s)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}-2-({[(2r,3r,4s,5r)-3,4,5-trihydroxyoxan-2-yl]oxy}methyl)oxan-3-yl (2e)-3-(3,4-dihydroxyphenyl)prop-2-enoate
WikidataQ105338596
Mol. formulaC34H44O19
CAS registry number-
Mol. weight756.7031

Representations

Temporary LOTUS idLTS0166933
Name(2r,3r,4r,5r,6r)-6-[2-(3,4-dihydroxyphenyl)ethoxy]-5-hydroxy-4-{[(2s,3r,4r,5r,6s)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}-2-({[(2r,3r,4s,5r)-3,4,5-trihydroxyoxan-2-yl]oxy}methyl)oxan-3-yl (2e)-3-(3,4-dihydroxyphenyl)prop-2-enoate
Canonical SMILESC[C@@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@H](OCCc3ccc(O)c(O)c3)O[C@H](CO[C@H]3OC[C@@H](O)[C@H](O)[C@H]3O)[C@H]2OC(=O)/C=C/c2ccc(O)c(O)c2)[C@H](O)[C@H](O)[C@H]1O
2D SMILESCC1OC(OC2C(O)C(OCCc3ccc(O)c(O)c3)OC(COC3OCC(O)C(O)C3O)C2OC(=O)C=Cc2ccc(O)c(O)c2)C(O)C(O)C1O
IUPAC name(2R,3R,4R,5R,6R)-6-[2-(3,4-dihydroxyphenyl)ethoxy]-5-hydroxy-4-{[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}-2-({[(2R,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy}methyl)oxan-3-yl (2E)-3-(3,4-dihydroxyphenyl)prop-2-enoate
InChIInChI=1S/C34H44O19/c1-14-24(41)26(43)28(45)34(50-14)53-31-29(46)33(47-9-8-16-3-6-18(36)20(38)11-16)51-22(13-49-32-27(44)25(42)21(39)12-48-32)30(31)52-23(40)7-4-15-2-5-17(35)19(37)10-15/h2-7,10-11,14,21-22,24-39,41-46H,8-9,12-13H2,1H3/b7-4+/t14-,21+,22+,24-,25-,26+,27+,28+,29+,30+,31+,32+,33+,34-/m0/s1
InChIKeyXPLMUADTACCMDJ-ASBYAWASSA-N
Deep SMILEScould not be computed
Murcko Frameworkc1ccccc1.c1ccccc1

Organism taxonomy


DomainKingdomPhylumFamilyGenusSpeciesLink to taxonomyLink to Wikidata
 Eukaryota  Archaeplastida  Streptophyta  Scrophulariaceae  Scrophularia  Scrophularia nodosa Wikidata logo
Ref:
Wikidata logo

DomainKingdomPhylumFamilyGenusSpeciesLink to taxonomyLink to Wikidata
 Eukaryota  Archaeplastida  Streptophyta  Scrophulariaceae  Verbascum  Verbascum thapsus Wikidata logo
Ref:
Wikidata logo

Chemical ontology


PathwaySuperclassClass
Shikimates and PhenylpropanoidsPhenylethanoids (C6-C2)Cinnamic acids and derivatives

Molecular Properties

Total atom number97
Heavy atom number53
Bond count57
Number of carbons34
Minimal number of rings5
Maximal number of rings5

Molecular Descriptors

NP-likeness score 1.46
Alogp-0.85
Alogp20.73
Apol 104.4169
Bpol 62.4711
EccentricConnectivityIndexDescriptor 1657
FmfDescriptor 0.7547
Fsp3 0.5588
FragmentComplexityDescriptor 7445.19
PetitjeanNumber 0.5
LipinskiRuleOf5Failures 4
WienerPathNumber11548
Xlogp -0.601
ZagrebIndex 278
TopoPSA 304.21