Q105270356

[object Object]
Name(2r,3r,4r,5r,6r)-4-{[(2s,3r,4r,5r,6s)-4,5-dihydroxy-6-methyl-3-{[(2s,3r,4r,5s)-3,4,5-trihydroxyoxan-2-yl]oxy}oxan-2-yl]oxy}-6-[2-(3,4-dihydroxyphenyl)ethoxy]-5-hydroxy-2-(hydroxymethyl)oxan-3-yl (2e)-3-(3,4-dihydroxyphenyl)prop-2-enoate
WikidataQ105270356
Mol. formulaC34H44O19
CAS registry number-
Mol. weight756.7031

Representations

Temporary LOTUS idLTS0037259
Name(2r,3r,4r,5r,6r)-4-{[(2s,3r,4r,5r,6s)-4,5-dihydroxy-6-methyl-3-{[(2s,3r,4r,5s)-3,4,5-trihydroxyoxan-2-yl]oxy}oxan-2-yl]oxy}-6-[2-(3,4-dihydroxyphenyl)ethoxy]-5-hydroxy-2-(hydroxymethyl)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]2OC(=O)/C=C/c2ccc(O)c(O)c2)[C@H](O[C@@H]2OC[C@H](O)[C@@H](O)[C@H]2O)[C@H](O)[C@H]1O
2D SMILESCC1OC(OC2C(O)C(OCCc3ccc(O)c(O)c3)OC(CO)C2OC(=O)C=Cc2ccc(O)c(O)c2)C(OC2OCC(O)C(O)C2O)C(O)C1O
IUPAC name(2R,3R,4R,5R,6R)-4-{[(2S,3R,4R,5R,6S)-4,5-dihydroxy-6-methyl-3-{[(2S,3R,4R,5S)-3,4,5-trihydroxyoxan-2-yl]oxy}oxan-2-yl]oxy}-6-[2-(3,4-dihydroxyphenyl)ethoxy]-5-hydroxy-2-(hydroxymethyl)oxan-3-yl (2E)-3-(3,4-dihydroxyphenyl)prop-2-enoate
InChIInChI=1S/C34H44O19/c1-14-24(42)26(44)31(53-32-27(45)25(43)21(40)13-48-32)34(49-14)52-30-28(46)33(47-9-8-16-3-6-18(37)20(39)11-16)50-22(12-35)29(30)51-23(41)7-4-15-2-5-17(36)19(38)10-15/h2-7,10-11,14,21-22,24-40,42-46H,8-9,12-13H2,1H3/b7-4+/t14-,21-,22+,24-,25+,26+,27+,28+,29+,30+,31+,32-,33+,34-/m0/s1
InChIKeyUDHCHDJLZGYDDM-JPCQEIDESA-N
Deep SMILEScould not be computed
Murcko Frameworkc1ccccc1.c1ccccc1

Organism taxonomy


DomainKingdomPhylumFamilyGenusSpeciesLink to taxonomyLink to Wikidata
 Eukaryota  Archaeplastida  Streptophyta  Lamiaceae  Teucrium  Teucrium chamaedrys Wikidata logo
Ref:
Wikidata logo

DomainKingdomPhylumFamilyGenusSpeciesLink to taxonomyLink to Wikidata
 Eukaryota  Archaeplastida  Streptophyta  Cyperaceae  Carex  Carex distachya Wikidata logo
Ref:
Wikidata logo

DomainKingdomPhylumFamilyGenusSpeciesLink to taxonomyLink to Wikidata
 Eukaryota  Archaeplastida  Streptophyta  Lamiaceae  Scutellaria  Scutellaria salviifolia Wikidata logo
Ref:
Wikidata logo

DomainKingdomPhylumFamilyGenusSpeciesLink to taxonomyLink to Wikidata
 Eukaryota  Archaeplastida  Streptophyta  Lamiaceae  Teucrium  Teucrium chamaedrys 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 1705
FmfDescriptor 0.7358
Fsp3 0.5588
FragmentComplexityDescriptor 7445.19
PetitjeanNumber 0.5
LipinskiRuleOf5Failures 4
WienerPathNumber11710
Xlogp -1.03
ZagrebIndex 278
TopoPSA 304.21