Q105341222

[object Object]
Name5-hydroxy-6-[2-(4-hydroxy-3-methoxyphenyl)ethoxy]-2-({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)-4-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-3-yl (2e)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate
WikidataQ105341222
Mol. formulaC37H50O20
CAS registry number-
Mol. weight814.7824

Representations

Temporary LOTUS idLTS0072355
Name5-hydroxy-6-[2-(4-hydroxy-3-methoxyphenyl)ethoxy]-2-({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)-4-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-3-yl (2e)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate
Canonical SMILESCOc1cc(/C=C/C(=O)OC2C(COC3OC(CO)C(O)C(O)C3O)OC(OCCc3ccc(O)c(OC)c3)C(O)C2OC2OC(C)C(O)C(O)C2O)ccc1O
2D SMILESCOc1cc(C=CC(=O)OC2C(COC3OC(CO)C(O)C(O)C3O)OC(OCCc3ccc(O)c(OC)c3)C(O)C2OC2OC(C)C(O)C(O)C2O)ccc1O
IUPAC name5-hydroxy-6-[2-(4-hydroxy-3-methoxyphenyl)ethoxy]-2-({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)-4-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-3-yl (2E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate
InChIInChI=1S/C37H50O20/c1-16-26(42)28(44)31(47)37(53-16)57-34-32(48)36(51-11-10-18-5-8-20(40)22(13-18)50-3)55-24(15-52-35-30(46)29(45)27(43)23(14-38)54-35)33(34)56-25(41)9-6-17-4-7-19(39)21(12-17)49-2/h4-9,12-13,16,23-24,26-40,42-48H,10-11,14-15H2,1-3H3/b9-6+
InChIKeyXSSFBGUVLPAGRS-RMKNXTFCSA-N
Deep SMILEScould not be computed
Murcko Frameworkc1ccccc1.c1ccccc1

Organism taxonomy


DomainKingdomPhylumFamilyGenusSpeciesLink to taxonomyLink to Wikidata
 Eukaryota  Archaeplastida  Streptophyta  Orobanchaceae  Cistanche  Cistanche salsa Wikidata logo
Ref:
Wikidata logo

Chemical ontology


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

Molecular Properties

Total atom number107
Heavy atom number57
Bond count61
Number of carbons37
Minimal number of rings5
Maximal number of rings5

Molecular Descriptors

NP-likeness score 1.43
Alogp-0.86
Alogp20.74
Apol 114.4997
Bpol 72.8623
EccentricConnectivityIndexDescriptor 1799
FmfDescriptor 0.7018
Fsp3 0.5946
FragmentComplexityDescriptor 9129.2
PetitjeanNumber 0.5
LipinskiRuleOf5Failures 4
WienerPathNumber13998
Xlogp -1.06
ZagrebIndex 296
TopoPSA 302.44