Q104939091

[object Object]
Name4-[3-(3,5-dihydroxyphenyl)-4-hydroxy-6-[2-(4-hydroxyphenyl)ethenyl]-2,3-dihydro-1-benzofuran-2-yl]benzene-1,2-diol
WikidataQ104939091
Mol. formulaC28H22O7
CAS registry number-
Mol. weight470.4711

Representations

Temporary LOTUS idLTS0218842
Name4-[3-(3,5-dihydroxyphenyl)-4-hydroxy-6-[2-(4-hydroxyphenyl)ethenyl]-2,3-dihydro-1-benzofuran-2-yl]benzene-1,2-diol
Canonical SMILESOc1ccc(C=Cc2cc(O)c3c(c2)OC(c2ccc(O)c(O)c2)C3c2cc(O)cc(O)c2)cc1
2D SMILESOc1ccc(C=Cc2cc(O)c3c(c2)OC(c2ccc(O)c(O)c2)C3c2cc(O)cc(O)c2)cc1
IUPAC name4-[3-(3,5-dihydroxyphenyl)-4-hydroxy-6-[2-(4-hydroxyphenyl)ethenyl]-2,3-dihydro-1-benzofuran-2-yl]benzene-1,2-diol
InChIInChI=1S/C28H22O7/c29-19-6-3-15(4-7-19)1-2-16-9-24(34)27-25(10-16)35-28(17-5-8-22(32)23(33)13-17)26(27)18-11-20(30)14-21(31)12-18/h1-14,26,28-34H
InChIKeyBNYFXWWTCAXKNW-UHFFFAOYSA-N
Deep SMILEScould not be computed
Murcko FrameworkO1c2cc(C=Cc3ccccc3)ccc2C(c4ccccc4)C1c5ccccc5

Organism taxonomy


DomainKingdomPhylumFamilyGenusSpeciesLink to taxonomyLink to Wikidata
 Eukaryota  Archaeplastida  Streptophyta  Cyperaceae  Cyperus  Cyperus longus Wikidata logo
Ref:
Wikidata logo

DomainKingdomPhylumFamilyGenusSpeciesLink to taxonomyLink to Wikidata
 Eukaryota  Archaeplastida  Streptophyta  Cyperaceae  Cyperus  Cyperus longus Wikidata logo
Ref:
Wikidata logo

Chemical ontology


PathwaySuperclassClass
Shikimates and PhenylpropanoidsStilbenoidsOligomeric stibenes

Molecular Properties

Total atom number57
Heavy atom number35
Bond count39
Number of carbons28
Minimal number of rings5
Maximal number of rings6

Molecular Descriptors

NP-likeness score 1
Alogp5.23
Alogp227.39
Apol 69.5634
Bpol 25.9666
EccentricConnectivityIndexDescriptor 954
FmfDescriptor 0.8286
Fsp3 0.0714
FragmentComplexityDescriptor 2531.07
PetitjeanNumber 0.5
LipinskiRuleOf5Failures 2
WienerPathNumber3754
Xlogp 5.445
ZagrebIndex 192
TopoPSA 130.61