Q105001079

[object Object]
Name2-{[6-hydroxy-3,4-bis(4-hydroxy-3-methoxyphenyl)hexyl]oxy}-5-(hydroxymethyl)oxolane-3,4-diol
WikidataQ105001079
Mol. formulaC25H34O10
CAS registry number-
Mol. weight494.5324

Representations

Temporary LOTUS idLTS0032491
Name2-{[6-hydroxy-3,4-bis(4-hydroxy-3-methoxyphenyl)hexyl]oxy}-5-(hydroxymethyl)oxolane-3,4-diol
Canonical SMILESCOc1cc(C(CCO)C(CCOC2OC(CO)C(O)C2O)c2ccc(O)c(OC)c2)ccc1O
2D SMILESCOc1cc(C(CCO)C(CCOC2OC(CO)C(O)C2O)c2ccc(O)c(OC)c2)ccc1O
IUPAC name2-{[6-hydroxy-3,4-bis(4-hydroxy-3-methoxyphenyl)hexyl]oxy}-5-(hydroxymethyl)oxolane-3,4-diol
InChIInChI=1S/C25H34O10/c1-32-20-11-14(3-5-18(20)28)16(7-9-26)17(15-4-6-19(29)21(12-15)33-2)8-10-34-25-24(31)23(30)22(13-27)35-25/h3-6,11-12,16-17,22-31H,7-10,13H2,1-2H3
InChIKeyFTJGHGYLEJFODG-UHFFFAOYSA-N
Deep SMILEScould not be computed
Murcko Frameworkc1ccc(cc1)CCc2ccccc2

Organism taxonomy


DomainKingdomPhylumFamilyGenusSpeciesLink to taxonomyLink to Wikidata
 Eukaryota  Archaeplastida  Streptophyta  Pinaceae  Pinus  Pinus massoniana Wikidata logo
Ref:
Wikidata logo

Chemical ontology


PathwaySuperclassClass
Shikimates and Phenylpropanoids|Shikimates and PhenylpropanoidsLignans|LignansNeolignans|

Molecular Properties

Total atom number69
Heavy atom number35
Bond count37
Number of carbons25
Minimal number of rings3
Maximal number of rings3

Molecular Descriptors

NP-likeness score 1
Alogp1.42
Alogp22.02
Apol 74.691
Bpol 44.833
EccentricConnectivityIndexDescriptor 810
FmfDescriptor 0.6286
Fsp3 0.52
FragmentComplexityDescriptor 3851.1
PetitjeanNumber 0.5
LipinskiRuleOf5Failures 2
WienerPathNumber3738
Xlogp 0.869
ZagrebIndex 176
TopoPSA 158.3