Q104934857

[object Object]
Name2-{[6-hydroxy-3,4-bis(4-hydroxy-3-methoxyphenyl)hexyl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol
WikidataQ104934857
Mol. formulaC26H36O11
CAS registry number-
Mol. weight524.5585

Representations

Temporary LOTUS idLTS0197970
Name2-{[6-hydroxy-3,4-bis(4-hydroxy-3-methoxyphenyl)hexyl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol
Canonical SMILESCOc1cc(C(CCO)C(CCOC2OC(CO)C(O)C(O)C2O)c2ccc(O)c(OC)c2)ccc1O
2D SMILESCOc1cc(C(CCO)C(CCOC2OC(CO)C(O)C(O)C2O)c2ccc(O)c(OC)c2)ccc1O
IUPAC name2-{[6-hydroxy-3,4-bis(4-hydroxy-3-methoxyphenyl)hexyl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol
InChIInChI=1S/C26H36O11/c1-34-20-11-14(3-5-18(20)29)16(7-9-27)17(15-4-6-19(30)21(12-15)35-2)8-10-36-26-25(33)24(32)23(31)22(13-28)37-26/h3-6,11-12,16-17,22-33H,7-10,13H2,1-2H3
InChIKeyBFTMSSAJWZRYLC-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|LignansArylnaphthalene and aryltetralin lignans|

Molecular Properties

Total atom number73
Heavy atom number37
Bond count39
Number of carbons26
Minimal number of rings3
Maximal number of rings3

Molecular Descriptors

NP-likeness score 1
Alogp0.91
Alogp20.83
Apol 78.5865
Bpol 47.0195
EccentricConnectivityIndexDescriptor 863
FmfDescriptor 0.6216
Fsp3 0.5385
FragmentComplexityDescriptor 4293.11
PetitjeanNumber 0.5
LipinskiRuleOf5Failures 3
WienerPathNumber4332
Xlogp 0.626
ZagrebIndex 186
TopoPSA 178.53