Q27108361

[object Object]
NameSurinamensin
WikidataQ27108361
Mol. formulaC22H28O6
CAS registry number-
Mol. weight388.455

Representations

Temporary LOTUS idLTS0197680
NameSurinamensin
Canonical SMILESC/C=C/c1ccc(O[C@H](C)[C@H](O)c2cc(OC)c(OC)c(OC)c2)c(OC)c1
2D SMILESCC=Cc1ccc(OC(C)C(O)c2cc(OC)c(OC)c(OC)c2)c(OC)c1
IUPAC name(1R,2R)-2-{2-methoxy-4-[(1E)-prop-1-en-1-yl]phenoxy}-1-(3,4,5-trimethoxyphenyl)propan-1-ol
InChIInChI=1S/C22H28O6/c1-7-8-15-9-10-17(18(11-15)24-3)28-14(2)21(23)16-12-19(25-4)22(27-6)20(13-16)26-5/h7-14,21,23H,1-6H3/b8-7+/t14-,21+/m1/s1
InChIKeyLNEPYGTUEWFPKT-BUNWUOFNSA-N
Deep SMILEScould not be computed
Murcko FrameworkO(c1ccccc1)CCc2ccccc2

Organism taxonomy


DomainKingdomPhylumFamilyGenusSpeciesLink to taxonomyLink to Wikidata
 Eukaryota  Archaeplastida  Streptophyta  Acoraceae  Acorus  Acorus calamus 
Ref:

DomainKingdomPhylumFamilyGenusSpeciesLink to taxonomyLink to Wikidata
 Eukaryota  Archaeplastida  Streptophyta  Myristicaceae  Virola  Virola surinamensis Wikidata logo
Ref:
Wikidata logo

DomainKingdomPhylumFamilyGenusSpeciesLink to taxonomyLink to Wikidata
 Eukaryota  Archaeplastida  Streptophyta  Myristicaceae  Virola  Virola surinamensis Wikidata logo
Ref:
Wikidata logo

DomainKingdomPhylumFamilyGenusSpeciesLink to taxonomyLink to Wikidata
 Eukaryota  Archaeplastida  Streptophyta  Acoraceae  Acorus  Acorus gramineus Wikidata logo
Ref:
Wikidata logo

DomainKingdomPhylumFamilyGenusSpeciesLink to taxonomyLink to Wikidata
 Eukaryota  Archaeplastida  Streptophyta  Myristicaceae  Virola  Virola surinamensis Wikidata logo
 Eukaryota  Archaeplastida  Streptophyta  Lauraceae  Aniba  Aniba megaphylla Wikidata logo
Ref:
Wikidata logo

Chemical ontology


PathwaySuperclassClass
Shikimates and PhenylpropanoidsLignansNeolignans

Molecular Properties

Total atom number56
Heavy atom number28
Bond count29
Number of carbons22
Minimal number of rings2
Maximal number of rings2

Molecular Descriptors

NP-likeness score 1
Alogp4.15
Alogp217.24
Apol 62.2022
Bpol 40.1898
EccentricConnectivityIndexDescriptor 654
FmfDescriptor 0.5357
Fsp3 0.3636
FragmentComplexityDescriptor 2493.06
PetitjeanNumber 0.4667
LipinskiRuleOf5Failures 0
WienerPathNumber2180
Xlogp 4.354
ZagrebIndex 136
TopoPSA 66.38