Q105115130

[object Object]
Name4-[(2s,3s)-3-(3,5-dihydroxyphenyl)-4-hydroxy-6-[2-(4-hydroxyphenyl)ethyl]-2,3-dihydro-1-benzofuran-2-yl]benzene-1,3-diol
WikidataQ105115130
Mol. formulaC28H24O7
CAS registry number-
Mol. weight472.487

Representations

Temporary LOTUS idLTS0003553
Name4-[(2s,3s)-3-(3,5-dihydroxyphenyl)-4-hydroxy-6-[2-(4-hydroxyphenyl)ethyl]-2,3-dihydro-1-benzofuran-2-yl]benzene-1,3-diol
Canonical SMILESOc1ccc(CCc2cc(O)c3c(c2)O[C@H](c2ccc(O)cc2O)[C@H]3c2cc(O)cc(O)c2)cc1
2D SMILESOc1ccc(CCc2cc(O)c3c(c2)OC(c2ccc(O)cc2O)C3c2cc(O)cc(O)c2)cc1
IUPAC name4-[(2S,3S)-3-(3,5-dihydroxyphenyl)-4-hydroxy-6-[2-(4-hydroxyphenyl)ethyl]-2,3-dihydro-1-benzofuran-2-yl]benzene-1,3-diol
InChIInChI=1S/C28H24O7/c29-18-5-3-15(4-6-18)1-2-16-9-24(34)27-25(10-16)35-28(22-8-7-19(30)14-23(22)33)26(27)17-11-20(31)13-21(32)12-17/h3-14,26,28-34H,1-2H2/t26-,28+/m0/s1
InChIKeyILEDQUFAIVUAIX-XTEPFMGCSA-N
Deep SMILEScould not be computed
Murcko FrameworkO1c2cc(ccc2C(c3ccccc3)C1c4ccccc4)CCc5ccccc5

Organism taxonomy


DomainKingdomPhylumFamilyGenusSpeciesLink to taxonomyLink to Wikidata
 Eukaryota  Archaeplastida  Streptophyta  Gnetaceae  Gnetum  Gnetum africanum Wikidata logo
Ref:
Wikidata logo

Chemical ontology


PathwaySuperclassClass
Shikimates and PhenylpropanoidsStilbenoidsOligomeric stibenes

Molecular Properties

Total atom number59
Heavy atom number35
Bond count39
Number of carbons28
Minimal number of rings5
Maximal number of rings6

Molecular Descriptors

NP-likeness score 1
Alogp5.68
Alogp232.24
Apol 70.897
Bpol 28.153
EccentricConnectivityIndexDescriptor 952
FmfDescriptor 0.8286
Fsp3 0.1429
FragmentComplexityDescriptor 2779.07
PetitjeanNumber 0.5
LipinskiRuleOf5Failures 1
WienerPathNumber3728
Xlogp 4.996
ZagrebIndex 192
TopoPSA 130.61