Q105173362

[object Object]
Name2-{[7-hydroxy-1-(4-hydroxy-3,5-dimethoxyphenyl)-3-(hydroxymethyl)-6,8-dimethoxy-1,2,3,4-tetrahydronaphthalen-2-yl]methoxy}-6-methyloxane-3,4,5-triol
WikidataQ105173362
Mol. formulaC28H38O12
CAS registry number-
Mol. weight566.5952

Representations

Temporary LOTUS idLTS0234799
Name2-{[7-hydroxy-1-(4-hydroxy-3,5-dimethoxyphenyl)-3-(hydroxymethyl)-6,8-dimethoxy-1,2,3,4-tetrahydronaphthalen-2-yl]methoxy}-6-methyloxane-3,4,5-triol
Canonical SMILESCOc1cc(C2c3c(cc(OC)c(O)c3OC)CC(CO)C2COC2OC(C)C(O)C(O)C2O)cc(OC)c1O
2D SMILESCOc1cc(C2c3c(cc(OC)c(O)c3OC)CC(CO)C2COC2OC(C)C(O)C(O)C2O)cc(OC)c1O
IUPAC name2-{[7-hydroxy-1-(4-hydroxy-3,5-dimethoxyphenyl)-3-(hydroxymethyl)-6,8-dimethoxy-1,2,3,4-tetrahydronaphthalen-2-yl]methoxy}-6-methyloxane-3,4,5-triol
InChIInChI=1S/C28H38O12/c1-12-22(30)25(33)26(34)28(40-12)39-11-16-15(10-29)6-13-7-19(37-4)24(32)27(38-5)21(13)20(16)14-8-17(35-2)23(31)18(9-14)36-3/h7-9,12,15-16,20,22,25-26,28-34H,6,10-11H2,1-5H3
InChIKeyMVVPJSSIOPWZBQ-UHFFFAOYSA-N
Deep SMILEScould not be computed
Murcko Frameworkc1ccc(cc1)C2c3ccccc3CCC2

Organism taxonomy


DomainKingdomPhylumFamilyGenusSpeciesLink to taxonomyLink to Wikidata
 Eukaryota  Archaeplastida  Streptophyta  Betulaceae  Betula  Betula maximowicziana Wikidata logo
Ref:
Wikidata logo

DomainKingdomPhylumFamilyGenusSpeciesLink to taxonomyLink to Wikidata
 Eukaryota  Archaeplastida  Streptophyta  Betulaceae  Betula  Betula ermanii Wikidata logo
Ref:
Wikidata logo

DomainKingdomPhylumFamilyGenusSpeciesLink to taxonomyLink to Wikidata
 Eukaryota  Archaeplastida  Streptophyta  Rosaceae  Chaenomeles  Chaenomeles sinensis Wikidata logo
Ref:
Wikidata logo

DomainKingdomPhylumFamilyGenusSpeciesLink to taxonomyLink to Wikidata
 Eukaryota  Archaeplastida  Streptophyta  Euphorbiaceae  Mallotus  Mallotus peltatus Wikidata logo
Ref:
Wikidata logo

DomainKingdomPhylumFamilyGenusSpeciesLink to taxonomyLink to Wikidata
 Eukaryota  Archaeplastida  Streptophyta  Casuarinaceae  Casuarina  Casuarina junghuhniana Wikidata logo
Ref:
Wikidata logo

Chemical ontology


PathwaySuperclassClass
Shikimates and PhenylpropanoidsLignansArylnaphthalene and aryltetralin lignans

Molecular Properties

Total atom number78
Heavy atom number40
Bond count43
Number of carbons28
Minimal number of rings4
Maximal number of rings5

Molecular Descriptors

NP-likeness score 1
Alogp1.36
Alogp21.84
Apol 84.2421
Bpol 53.0379
EccentricConnectivityIndexDescriptor 917
FmfDescriptor 0.6
Fsp3 0.5714
FragmentComplexityDescriptor 5001.12
PetitjeanNumber 0.5
LipinskiRuleOf5Failures 2
WienerPathNumber4796
Xlogp 0.635
ZagrebIndex 212
TopoPSA 176.76