Q105371044

[object Object]
Name4-{3-hydroxy-2-[3-(3-hydroxypropyl)-5-methoxyphenyl]propyl}-2-methoxyphenol
WikidataQ105371044
Mol. formulaC20H26O5
CAS registry number-
Mol. weight346.4182

Representations

Temporary LOTUS idLTS0084053
Name4-{3-hydroxy-2-[3-(3-hydroxypropyl)-5-methoxyphenyl]propyl}-2-methoxyphenol
Canonical SMILESCOc1cc(CCCO)cc(C(CO)Cc2ccc(O)c(OC)c2)c1
2D SMILESCOc1cc(CCCO)cc(C(CO)Cc2ccc(O)c(OC)c2)c1
IUPAC name4-{3-hydroxy-2-[3-(3-hydroxypropyl)-5-methoxyphenyl]propyl}-2-methoxyphenol
InChIInChI=1S/C20H26O5/c1-24-18-10-14(4-3-7-21)8-16(12-18)17(13-22)9-15-5-6-19(23)20(11-15)25-2/h5-6,8,10-12,17,21-23H,3-4,7,9,13H2,1-2H3
InChIKeyZCDGOGHAHCAQPQ-UHFFFAOYSA-N
Deep SMILEScould not be computed
Murcko Frameworkc1ccc(cc1)CCc2ccccc2

Organism taxonomy


DomainKingdomPhylumFamilyGenusSpeciesLink to taxonomyLink to Wikidata
 Eukaryota  Archaeplastida  Streptophyta  Moraceae  Brosimum  Brosimum acutifolium Wikidata logo
Ref:
Wikidata logo

Chemical ontology


PathwaySuperclassClass
Shikimates and PhenylpropanoidsLignansNeolignans

Molecular Properties

Total atom number51
Heavy atom number25
Bond count26
Number of carbons20
Minimal number of rings2
Maximal number of rings2

Molecular Descriptors

NP-likeness score 1
Alogp3.23
Alogp210.41
Apol 56.5466
Bpol 32.2554
EccentricConnectivityIndexDescriptor 507
FmfDescriptor 0.56
Fsp3 0.4
FragmentComplexityDescriptor 2104.05
PetitjeanNumber 0.4615
LipinskiRuleOf5Failures 0
WienerPathNumber1586
Xlogp 1.968
ZagrebIndex 120
TopoPSA 79.15