Q105140794

[object Object]
Name(8r,9r,10r,11r)-8-(acetyloxy)-11,14-dihydroxy-4,5,15,16-tetramethoxy-9,10-dimethyltricyclo[10.4.0.0²,⁷]hexadeca-1(12),2(7),3,5,13,15-hexaen-3-yl (2z)-2-methylbut-2-enoate
WikidataQ105140794
Mol. formulaC29H36O10
CAS registry number-
Mol. weight544.5913

Representations

Temporary LOTUS idLTS0107921
Name(8r,9r,10r,11r)-8-(acetyloxy)-11,14-dihydroxy-4,5,15,16-tetramethoxy-9,10-dimethyltricyclo[10.4.0.0²,⁷]hexadeca-1(12),2(7),3,5,13,15-hexaen-3-yl (2z)-2-methylbut-2-enoate
Canonical SMILESC/C=C(/C)C(=O)Oc1c(OC)c(OC)cc2c1-c1c(cc(O)c(OC)c1OC)[C@H](O)[C@H](C)[C@@H](C)[C@H]2OC(C)=O
2D SMILESCC=C(C)C(=O)Oc1c(OC)c(OC)cc2c1-c1c(cc(O)c(OC)c1OC)C(O)C(C)C(C)C2OC(C)=O
IUPAC name(8R,9R,10R,11R)-8-(acetyloxy)-11,14-dihydroxy-4,5,15,16-tetramethoxy-9,10-dimethyltricyclo[10.4.0.0²,⁷]hexadeca-1(12),2(7),3,5,13,15-hexaen-3-yl (2Z)-2-methylbut-2-enoate
InChIInChI=1S/C29H36O10/c1-10-13(2)29(33)39-28-22-18(12-20(34-6)26(28)36-8)24(38-16(5)30)15(4)14(3)23(32)17-11-19(31)25(35-7)27(37-9)21(17)22/h10-12,14-15,23-24,31-32H,1-9H3/b13-10-/t14-,15-,23-,24-/m1/s1
InChIKeyKGINALDKAICLNZ-KUARNQOGSA-N
Deep SMILEScould not be computed
Murcko Frameworkc1ccc2c(c1)-c3ccccc3CCCC2

Organism taxonomy


DomainKingdomPhylumFamilyGenusSpeciesLink to taxonomyLink to Wikidata
 Eukaryota  Archaeplastida  Streptophyta  Schisandraceae  Schisandra  Schisandra propinqua Wikidata logo
Ref:
Wikidata logo

Chemical ontology


PathwaySuperclassClass
Shikimates and PhenylpropanoidsLignansDibenzocyclooctadienes lignans

Molecular Properties

Total atom number75
Heavy atom number39
Bond count41
Number of carbons29
Minimal number of rings3
Maximal number of rings6

Molecular Descriptors

NP-likeness score 0.99
Alogp4.66
Alogp221.68
Apol 83.0645
Bpol 52.7675
EccentricConnectivityIndexDescriptor 709
FmfDescriptor 0.4103
Fsp3 0.4483
FragmentComplexityDescriptor 4447.1
PetitjeanNumber 0.4545
LipinskiRuleOf5Failures 1
WienerPathNumber4002
Xlogp 4.154
ZagrebIndex 202
TopoPSA 129.98