Q104391823

[object Object]
Name2,15-dioxapentacyclo[22.2.2.1³,⁷.1¹⁰,¹⁴.0¹⁶,²¹]triaconta-1(26),3(30),4,6,10(29),11,13,16,18,20,24,27-dodecaene-4,17,18-triol
WikidataQ104391823
Mol. formulaC28H24O5
CAS registry number-
Mol. weight440.4882

Representations

Temporary LOTUS idLTS0218132
Name2,15-dioxapentacyclo[22.2.2.1³,⁷.1¹⁰,¹⁴.0¹⁶,²¹]triaconta-1(26),3(30),4,6,10(29),11,13,16,18,20,24,27-dodecaene-4,17,18-triol
Canonical SMILESOc1ccc2cc1Oc1ccc(cc1)CCc1ccc(O)c(O)c1Oc1cccc(c1)CC2
2D SMILESOc1ccc2cc1Oc1ccc(cc1)CCc1ccc(O)c(O)c1Oc1cccc(c1)CC2
IUPAC name2,15-dioxapentacyclo[22.2.2.1³,⁷.1¹⁰,¹⁴.0¹⁶,²¹]triaconta-1(26),3(30),4,6,10(29),11,13,16,18,20,24,27-dodecaene-4,17,18-triol
InChIInChI=1S/C28H24O5/c29-24-14-9-20-5-4-19-2-1-3-23(16-19)33-28-21(11-15-25(30)27(28)31)10-6-18-7-12-22(13-8-18)32-26(24)17-20/h1-3,7-9,11-17,29-31H,4-6,10H2
InChIKeyBVVNNKLMNVFVGS-UHFFFAOYSA-N
Deep SMILEScould not be computed
Murcko FrameworkO1c2ccc(cc2)CCc3ccccc3Oc4cccc(c4)CCc5cccc1c5

Organism taxonomy


DomainKingdomPhylumFamilyGenusSpeciesLink to taxonomyLink to Wikidata
 Eukaryota  Archaeplastida  Streptophyta  Aytoniaceae  Asterella  Asterella angusta Wikidata logo
Ref:
Wikidata logo

DomainKingdomPhylumFamilyGenusSpeciesLink to taxonomyLink to Wikidata
 Eukaryota  Archaeplastida  Streptophyta  Marchantiaceae  Marchantia  Marchantia polymorpha Wikidata logo
Ref:
Wikidata logo

DomainKingdomPhylumFamilyGenusSpeciesLink to taxonomyLink to Wikidata
 Eukaryota  Archaeplastida  Streptophyta  Marchantiaceae  Marchantia  Marchantia polymorpha Wikidata logo
Ref:
Wikidata logo

DomainKingdomPhylumFamilyGenusSpeciesLink to taxonomyLink to Wikidata
 Eukaryota  Archaeplastida  Streptophyta  Aytoniaceae  Plagiochasma  Plagiochasma intermedium Wikidata logo
Ref:
Wikidata logo

Chemical ontology


PathwaySuperclassClass
Shikimates and PhenylpropanoidsDiarylheptanoidsDiarylether type diarylheptanoids

Molecular Properties

Total atom number57
Heavy atom number33
Bond count37
Number of carbons28
Minimal number of rings5
Maximal number of rings10

Molecular Descriptors

NP-likeness score 1
Alogp7.18
Alogp251.55
Apol 69.293
Bpol 30.069
EccentricConnectivityIndexDescriptor 783
FmfDescriptor 0.9091
Fsp3 0.1429
FragmentComplexityDescriptor 2665.05
PetitjeanNumber 0.3571
LipinskiRuleOf5Failures 1
WienerPathNumber3000
Xlogp 6.386
ZagrebIndex 178
TopoPSA 79.15