Q105150041

[object Object]
Name(1r,2s)-1-(4-hydroxy-3-methoxyphenyl)-2-{4-[(2s,3r)-3-(hydroxymethyl)-5-[(1e)-3-hydroxyprop-1-en-1-yl]-7-methoxy-2,3-dihydro-1-benzofuran-2-yl]-2,6-dimethoxyphenoxy}propane-1,3-diol
WikidataQ105150041
Mol. formulaC31H36O11
CAS registry number-
Mol. weight584.6121

Representations

Temporary LOTUS idLTS0178697
Name(1r,2s)-1-(4-hydroxy-3-methoxyphenyl)-2-{4-[(2s,3r)-3-(hydroxymethyl)-5-[(1e)-3-hydroxyprop-1-en-1-yl]-7-methoxy-2,3-dihydro-1-benzofuran-2-yl]-2,6-dimethoxyphenoxy}propane-1,3-diol
Canonical SMILESCOc1cc([C@@H](O)[C@H](CO)Oc2c(OC)cc([C@H]3Oc4c(OC)cc(/C=C/CO)cc4[C@@H]3CO)cc2OC)ccc1O
2D SMILESCOc1cc(C(O)C(CO)Oc2c(OC)cc(C3Oc4c(OC)cc(C=CCO)cc4C3CO)cc2OC)ccc1O
IUPAC name(1R,2S)-1-(4-hydroxy-3-methoxyphenyl)-2-{4-[(2S,3R)-3-(hydroxymethyl)-5-[(1E)-3-hydroxyprop-1-en-1-yl]-7-methoxy-2,3-dihydro-1-benzofuran-2-yl]-2,6-dimethoxyphenoxy}propane-1,3-diol
InChIInChI=1S/C31H36O11/c1-37-23-12-18(7-8-22(23)35)28(36)27(16-34)41-31-25(39-3)13-19(14-26(31)40-4)29-21(15-33)20-10-17(6-5-9-32)11-24(38-2)30(20)42-29/h5-8,10-14,21,27-29,32-36H,9,15-16H2,1-4H3/b6-5+/t21-,27-,28+,29+/m0/s1
InChIKeyLCXGTSCVCJANHX-JUNZQGHYSA-N
Deep SMILEScould not be computed
Murcko FrameworkO(c1ccc(cc1)C2Oc3ccccc3C2)CCc4ccccc4

Organism taxonomy


DomainKingdomPhylumFamilyGenusSpeciesLink to taxonomyLink to Wikidata
 Eukaryota  Archaeplastida  Streptophyta  Fabaceae  Senna  Senna occidentalis Wikidata logo
Ref:
Wikidata logo

DomainKingdomPhylumFamilyGenusSpeciesLink to taxonomyLink to Wikidata
 Eukaryota  Archaeplastida  Streptophyta  Brassicaceae  Brassica  Brassica fruticulosa Wikidata logo
Ref:
Wikidata logo

Chemical ontology


PathwaySuperclassClass
Shikimates and PhenylpropanoidsLignansNeolignans

Molecular Properties

Total atom number78
Heavy atom number42
Bond count45
Number of carbons31
Minimal number of rings4
Maximal number of rings5

Molecular Descriptors

NP-likeness score 1
Alogp2.68
Alogp27.16
Apol 87.3865
Bpol 50.8515
EccentricConnectivityIndexDescriptor 1325
FmfDescriptor 0.5714
Fsp3 0.3548
FragmentComplexityDescriptor 4839.11
PetitjeanNumber 0.5
LipinskiRuleOf5Failures 2
WienerPathNumber6343
Xlogp 1.881
ZagrebIndex 216
TopoPSA 156.53