Q105012263

[object Object]
Name10,22-dihydroxy-7,7,18,18-tetramethyl-8,13,17-trioxapentacyclo[12.8.0.0³,¹².0⁴,⁹.0¹⁶,²¹]docosa-1(22),3,9,11,14,16(21),19-heptaen-2-one
WikidataQ105012263
Mol. formulaC23H22O6
CAS registry number-
Mol. weight394.4181

Representations

Temporary LOTUS idLTS0116124
Name10,22-dihydroxy-7,7,18,18-tetramethyl-8,13,17-trioxapentacyclo[12.8.0.0³,¹².0⁴,⁹.0¹⁶,²¹]docosa-1(22),3,9,11,14,16(21),19-heptaen-2-one
Canonical SMILESCC1(C)C=Cc2c(cc3oc4cc(O)c5c(c4c(=O)c3c2O)CCC(C)(C)O5)O1
2D SMILESCC1(C)C=Cc2c(cc3oc4cc(O)c5c(c4c(=O)c3c2O)CCC(C)(C)O5)O1
IUPAC name10,22-dihydroxy-7,7,18,18-tetramethyl-8,13,17-trioxapentacyclo[12.8.0.0³,¹².0⁴,⁹.0¹⁶,²¹]docosa-1(22),3,9,11,14,16(21),19-heptaen-2-one
InChIInChI=1S/C23H22O6/c1-22(2)7-5-11-14(28-22)10-16-18(19(11)25)20(26)17-12-6-8-23(3,4)29-21(12)13(24)9-15(17)27-16/h5,7,9-10,24-25H,6,8H2,1-4H3
InChIKeyGNAKQPCICCWJIB-UHFFFAOYSA-N
Deep SMILEScould not be computed
Murcko FrameworkO1c2ccc3OCCCc3c2Cc4cc5C=CCOc5cc14

Organism taxonomy


DomainKingdomPhylumFamilyGenusSpeciesLink to taxonomyLink to Wikidata
 Eukaryota  Archaeplastida  Streptophyta  Clusiaceae  Garcinia  Garcinia mangostana Wikidata logo
Ref:
Wikidata logo

Chemical ontology


PathwaySuperclassClass
Shikimates and PhenylpropanoidsXanthonesPlant xanthones

Molecular Properties

Total atom number51
Heavy atom number29
Bond count33
Number of carbons23
Minimal number of rings5
Maximal number of rings14

Molecular Descriptors

NP-likeness score 1
Alogp4.57
Alogp220.87
Apol 59.9614
Bpol 30.7566
EccentricConnectivityIndexDescriptor 627
FmfDescriptor 0.7586
Fsp3 0.3478
FragmentComplexityDescriptor 2213.06
PetitjeanNumber 0.4615
LipinskiRuleOf5Failures 0
WienerPathNumber2028
Xlogp 4.969
ZagrebIndex 174
TopoPSA 89.13