Q105223644

[object Object]
Name(4s,12s,15r,16r)-14,14-dimethyl-6-oxo-4-phenyl-3,11,13-trioxatetracyclo[8.6.0.0²,⁷.0¹²,¹⁶]hexadeca-1(10),2(7),8-trien-15-yl acetate
WikidataQ105223644
Mol. formulaC23H22O6
CAS registry number-
Mol. weight394.4181

Representations

Temporary LOTUS idLTS0141875
Name(4s,12s,15r,16r)-14,14-dimethyl-6-oxo-4-phenyl-3,11,13-trioxatetracyclo[8.6.0.0²,⁷.0¹²,¹⁶]hexadeca-1(10),2(7),8-trien-15-yl acetate
Canonical SMILESCC(=O)O[C@@H]1[C@H]2c3c(ccc4c3O[C@H](c3ccccc3)CC4=O)O[C@H]2OC1(C)C
2D SMILESCC(=O)OC1C2c3c(ccc4c3OC(c3ccccc3)CC4=O)OC2OC1(C)C
IUPAC name(4S,12S,15R,16R)-14,14-dimethyl-6-oxo-4-phenyl-3,11,13-trioxatetracyclo[8.6.0.0²,⁷.0¹²,¹⁶]hexadeca-1(10),2(7),8-trien-15-yl acetate
InChIInChI=1S/C23H22O6/c1-12(24)26-21-19-18-16(28-22(19)29-23(21,2)3)10-9-14-15(25)11-17(27-20(14)18)13-7-5-4-6-8-13/h4-10,17,19,21-22H,11H2,1-3H3/t17-,19+,21+,22-/m0/s1
InChIKeyQLKSLGRVBGVPPG-GWWHBBDRSA-N
Deep SMILEScould not be computed
Murcko FrameworkO1c2ccc3c(OC(c4ccccc4)CC3)c2C5CCOC15

Organism taxonomy


DomainKingdomPhylumFamilyGenusSpeciesLink to taxonomyLink to Wikidata
 Eukaryota  Archaeplastida  Streptophyta  Fabaceae  Tephrosia  Tephrosia purpurea Wikidata logo
 Eukaryota  Archaeplastida  Streptophyta  Fabaceae  Tephrosia  Tephrosia hamiltonii 
Ref:
Wikidata logo

Chemical ontology


PathwaySuperclassClass
Shikimates and PhenylpropanoidsFlavonoidsFlavanones

Molecular Properties

Total atom number51
Heavy atom number29
Bond count33
Number of carbons23
Minimal number of rings5
Maximal number of rings11

Molecular Descriptors

NP-likeness score 1.02
Alogp3.23
Alogp210.44
Apol 59.9614
Bpol 33.6306
EccentricConnectivityIndexDescriptor 597
FmfDescriptor 0.7586
Fsp3 0.3913
FragmentComplexityDescriptor 2213.06
PetitjeanNumber 0.5
LipinskiRuleOf5Failures 0
WienerPathNumber2021
Xlogp 3.597
ZagrebIndex 168
TopoPSA 71.06