Q105221200

[object Object]
Name7-[(1e)-2-(1,5-dihydroxy-3-methoxy-10-methyl-9-oxoacridin-4-yl)ethenyl]-15-hydroxy-2,7,19,19-tetramethyl-6,8,18-trioxa-2-azapentacyclo[12.8.0.0³,¹².0⁴,⁹.0¹⁷,²²]docosa-1(22),3,9,11,14,16,20-heptaen-13-one
WikidataQ105221200
Mol. formulaC39H34N2O9
CAS registry number-
Mol. weight674.6967

Representations

Temporary LOTUS idLTS0102409
Name7-[(1e)-2-(1,5-dihydroxy-3-methoxy-10-methyl-9-oxoacridin-4-yl)ethenyl]-15-hydroxy-2,7,19,19-tetramethyl-6,8,18-trioxa-2-azapentacyclo[12.8.0.0³,¹².0⁴,⁹.0¹⁷,²²]docosa-1(22),3,9,11,14,16,20-heptaen-13-one
Canonical SMILESCOc1cc(O)c2c(=O)c3cccc(O)c3n(C)c2c1/C=C/C1(C)OCc2c(ccc3c(=O)c4c(O)cc5c(c4n(C)c23)C=CC(C)(C)O5)O1
2D SMILESCOc1cc(O)c2c(=O)c3cccc(O)c3n(C)c2c1C=CC1(C)OCc2c(ccc3c(=O)c4c(O)cc5c(c4n(C)c23)C=CC(C)(C)O5)O1
IUPAC name7-[(1E)-2-(1,5-dihydroxy-3-methoxy-10-methyl-9-oxo-9,10-dihydroacridin-4-yl)ethenyl]-15-hydroxy-2,7,19,19-tetramethyl-6,8,18-trioxa-2-azapentacyclo[12.8.0.0³,¹².0⁴,⁹.0¹⁷,²²]docosa-1(22),3,9,11,14,16,20-heptaen-13-one
InChIInChI=1S/C39H34N2O9/c1-38(2)14-12-20-29(49-38)17-26(44)31-35(20)40(4)32-22(37(31)46)10-11-27-23(32)18-48-39(3,50-27)15-13-19-28(47-6)16-25(43)30-34(19)41(5)33-21(36(30)45)8-7-9-24(33)42/h7-17,42-44H,18H2,1-6H3/b15-13+
InChIKeyQHXYPLIKIOHDHQ-FYWRMAATSA-N
Deep SMILEScould not be computed
Murcko FrameworkO1c2ccc3c(Nc4c(ccc5OC(OCc54)C=Cc6cccc7c6Nc8ccccc8C7)C3)c2C=CC1

Organism taxonomy


DomainKingdomPhylumFamilyGenusSpeciesLink to taxonomyLink to Wikidata
 Eukaryota  Archaeplastida  Streptophyta  Rutaceae  Glycosmis  Glycosmis parviflora Wikidata logo
 Eukaryota  Archaeplastida  Streptophyta  Rutaceae  Glycosmis  Glycosmis citrifolia Wikidata logo
Ref:
Wikidata logo

Chemical ontology


PathwaySuperclassClass
AlkaloidsAnthranilic acid alkaloidsAcridone alkaloids

Molecular Properties

Total atom number84
Heavy atom number50
Bond count57
Number of carbons39
Minimal number of rings8
Maximal number of rings20

Molecular Descriptors

NP-likeness score 1
Alogp6.77
Alogp245.77
Apol 100.729
Bpol 50.709
EccentricConnectivityIndexDescriptor 1763
FmfDescriptor 0.76
Fsp3 0.2308
FragmentComplexityDescriptor 5831.11
PetitjeanNumber 0.5
LipinskiRuleOf5Failures 2
WienerPathNumber9719
Xlogp 9.475
ZagrebIndex 296
TopoPSA 141.61