Q104993367

[object Object]
Name3,10-dihydroxy-4,5,19-trimethoxy-9,10-dimethyl-15,17-dioxatetracyclo[10.7.0.0²,⁷.0¹⁴,¹⁸]nonadeca-1(19),2(7),3,5,12,14(18)-hexaen-11-yl 2-methylbut-2-enoate
WikidataQ104993367
Mol. formulaC27H32O9
CAS registry number-
Mol. weight500.5386

Representations

Temporary LOTUS idLTS0251150
Name3,10-dihydroxy-4,5,19-trimethoxy-9,10-dimethyl-15,17-dioxatetracyclo[10.7.0.0²,⁷.0¹⁴,¹⁸]nonadeca-1(19),2(7),3,5,12,14(18)-hexaen-11-yl 2-methylbut-2-enoate
Canonical SMILESCC=C(C)C(=O)OC1c2cc3c(c(OC)c2-c2c(cc(OC)c(OC)c2O)CC(C)C1(C)O)OCO3
2D SMILESCC=C(C)C(=O)OC1c2cc3c(c(OC)c2-c2c(cc(OC)c(OC)c2O)CC(C)C1(C)O)OCO3
IUPAC name3,10-dihydroxy-4,5,19-trimethoxy-9,10-dimethyl-15,17-dioxatetracyclo[10.7.0.0²,⁷.0¹⁴,¹⁸]nonadeca-1(19),2(7),3,5,12,14(18)-hexaen-11-yl 2-methylbut-2-enoate
InChIInChI=1S/C27H32O9/c1-8-13(2)26(29)36-25-16-11-18-23(35-12-34-18)24(33-7)20(16)19-15(9-14(3)27(25,4)30)10-17(31-5)22(32-6)21(19)28/h8,10-11,14,25,28,30H,9,12H2,1-7H3
InChIKeyFCTUIBJAFLZNCK-UHFFFAOYSA-N
Deep SMILEScould not be computed
Murcko FrameworkO1c2cc3-c4ccccc4CCCCc3cc2OC1

Organism taxonomy


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

Chemical ontology


PathwaySuperclassClass
Shikimates and PhenylpropanoidsLignansDibenzocyclooctadienes lignans

Molecular Properties

Total atom number68
Heavy atom number36
Bond count39
Number of carbons27
Minimal number of rings4
Maximal number of rings10

Molecular Descriptors

NP-likeness score 1.17
Alogp4.69
Alogp222.03
Apol 76.0754
Bpol 47.4366
EccentricConnectivityIndexDescriptor 726
FmfDescriptor 0.5278
Fsp3 0.4444
FragmentComplexityDescriptor 3781.09
PetitjeanNumber 0.4615
LipinskiRuleOf5Failures 1
WienerPathNumber3296
Xlogp 4.065
ZagrebIndex 196
TopoPSA 112.91