Q105313446

[object Object]
Name[(2r,3s,4s,5r,6r)-6-{[(2s,3s,4r,5r)-4-(acetyloxy)-3-{[(2e)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxy}-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy}-3,4,5-trihydroxyoxan-2-yl]methyl (2e)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate
WikidataQ105313446
Mol. formulaC34H40O18
CAS registry number-
Mol. weight736.6719

Representations

Temporary LOTUS idLTS0174511
Name[(2r,3s,4s,5r,6r)-6-{[(2s,3s,4r,5r)-4-(acetyloxy)-3-{[(2e)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxy}-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy}-3,4,5-trihydroxyoxan-2-yl]methyl (2e)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate
Canonical SMILESCOc1cc(/C=C/C(=O)OC[C@H]2O[C@H](O[C@]3(CO)O[C@H](CO)[C@@H](OC(C)=O)[C@@H]3OC(=O)/C=C/c3ccc(O)c(OC)c3)[C@H](O)[C@@H](O)[C@@H]2O)ccc1O
2D SMILESCOc1cc(C=CC(=O)OCC2OC(OC3(CO)OC(CO)C(OC(C)=O)C3OC(=O)C=Cc3ccc(O)c(OC)c3)C(O)C(O)C2O)ccc1O
IUPAC name[(2R,3S,4S,5R,6R)-6-{[(2S,3S,4R,5R)-4-(acetyloxy)-3-{[(2E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxy}-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy}-3,4,5-trihydroxyoxan-2-yl]methyl (2E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate
InChIInChI=1S/C34H40O18/c1-17(37)48-31-24(14-35)51-34(16-36,32(31)50-27(41)11-7-19-5-9-21(39)23(13-19)46-3)52-33-30(44)29(43)28(42)25(49-33)15-47-26(40)10-6-18-4-8-20(38)22(12-18)45-2/h4-13,24-25,28-33,35-36,38-39,42-44H,14-16H2,1-3H3/b10-6+,11-7+/t24-,25-,28-,29+,30-,31-,32+,33-,34+/m1/s1
InChIKeyWVBWCBBIQISCMC-YGDXHGPXSA-N
Deep SMILEScould not be computed
Murcko Frameworkc1ccccc1.c1ccccc1

Organism taxonomy


DomainKingdomPhylumFamilyGenusSpeciesLink to taxonomyLink to Wikidata
 Eukaryota  Archaeplastida  Streptophyta  Liliaceae  Lilium  Lilium mackliniae Wikidata logo
Ref:
Wikidata logo

DomainKingdomPhylumFamilyGenusSpeciesLink to taxonomyLink to Wikidata
 Eukaryota  Archaeplastida  Streptophyta  Liliaceae  Lilium  Lilium longiflorum Wikidata logo
Ref:
Wikidata logo

Chemical ontology


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

Molecular Properties

Total atom number92
Heavy atom number52
Bond count55
Number of carbons34
Minimal number of rings4
Maximal number of rings4

Molecular Descriptors

NP-likeness score 1.01
Alogp0.52
Alogp20.27
Apol 100.9477
Bpol 61.9303
EccentricConnectivityIndexDescriptor 1966
FmfDescriptor 0.6346
Fsp3 0.4412
FragmentComplexityDescriptor 6373.18
PetitjeanNumber 0.5
LipinskiRuleOf5Failures 4
WienerPathNumber12048
Xlogp -0.045
ZagrebIndex 266
TopoPSA 266.66