Q105000561

[object Object]
Name(2r,3r,4r,5r,6r)-6-[2-(3,4-dihydroxyphenyl)ethoxy]-5-hydroxy-2-({[(2s,3s,4r,5r,6s)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)-4-{[(2r,3s,4s,5s,6r)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}oxan-3-yl (2e)-3-(3,4-dihydroxyphenyl)prop-2-enoate
WikidataQ105000561
Mol. formulaC35H46O20
CAS registry number-
Mol. weight786.7291

Representations

Temporary LOTUS idLTS0161165
Name(2r,3r,4r,5r,6r)-6-[2-(3,4-dihydroxyphenyl)ethoxy]-5-hydroxy-2-({[(2s,3s,4r,5r,6s)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)-4-{[(2r,3s,4s,5s,6r)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}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]3O[C@@H](CO)[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(COC3OC(CO)C(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-2-({[(2S,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)-4-{[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}oxan-3-yl (2E)-3-(3,4-dihydroxyphenyl)prop-2-enoate
InChIInChI=1S/C35H46O20/c1-14-24(42)26(44)29(47)35(51-14)55-32-30(48)34(49-9-8-16-3-6-18(38)20(40)11-16)53-22(13-50-33-28(46)27(45)25(43)21(12-36)52-33)31(32)54-23(41)7-4-15-2-5-17(37)19(39)10-15/h2-7,10-11,14,21-22,24-40,42-48H,8-9,12-13H2,1H3/b7-4+/t14-,21+,22-,24-,25+,26+,27-,28+,29+,30-,31-,32-,33+,34-,35-/m1/s1
InChIKeyFSBUXLDOLNLABB-ZBMJVRRDSA-N
Deep SMILEScould not be computed
Murcko Frameworkc1ccccc1.c1ccccc1

Organism taxonomy


DomainKingdomPhylumFamilyGenusSpeciesLink to taxonomyLink to Wikidata
 Eukaryota  Archaeplastida  Streptophyta  Scrophulariaceae  Buddleja  Buddleja officinalis Wikidata logo

DomainKingdomPhylumFamilyGenusSpeciesLink to taxonomyLink to Wikidata
 Eukaryota  Archaeplastida  Streptophyta  Orobanchaceae  Cistanche  Cistanche tubulosa Wikidata logo

DomainKingdomPhylumFamilyGenusSpeciesLink to taxonomyLink to Wikidata
 Eukaryota  Archaeplastida  Streptophyta  Lamiaceae  Marrubium  Marrubium velutinum Wikidata logo

Chemical ontology


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

Molecular Properties

Total atom number101
Heavy atom number55
Bond count59
Number of carbons35
Minimal number of rings5
Maximal number of rings5

Molecular Descriptors

NP-likeness score 1.46
Alogp-1.36
Alogp21.86
Apol 108.3125
Bpol 64.6575
EccentricConnectivityIndexDescriptor 1721
FmfDescriptor 0.7273
Fsp3 0.5714
FragmentComplexityDescriptor 8055.2
PetitjeanNumber 0.5
LipinskiRuleOf5Failures 4
WienerPathNumber12648
Xlogp -0.844
ZagrebIndex 288
TopoPSA 324.44