Q105313520

[object Object]
Name2-hydroxy-5-methoxy-3-(pentadec-10-en-1-yl)cyclohexa-2,5-diene-1,4-dione
WikidataQ105313520
Mol. formulaC22H34O4
CAS registry number-
Mol. weight362.5038

Representations

Temporary LOTUS idLTS0086616
Name2-hydroxy-5-methoxy-3-(pentadec-10-en-1-yl)cyclohexa-2,5-diene-1,4-dione
Canonical SMILESCCCCC=CCCCCCCCCCC1=C(O)C(=O)C=C(OC)C1=O
2D SMILESCCCCC=CCCCCCCCCCC1=C(O)C(=O)C=C(OC)C1=O
IUPAC name2-hydroxy-5-methoxy-3-(pentadec-10-en-1-yl)cyclohexa-2,5-diene-1,4-dione
InChIInChI=1S/C22H34O4/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-18-21(24)19(23)17-20(26-2)22(18)25/h6-7,17,24H,3-5,8-16H2,1-2H3
InChIKeyWVHQJXPRVZBEFP-UHFFFAOYSA-N
Deep SMILEScould not be computed
Murcko FrameworkC1=CCC=CC1

Organism taxonomy


DomainKingdomPhylumFamilyGenusSpeciesLink to taxonomyLink to Wikidata
 Eukaryota  Archaeplastida  Streptophyta  Primulaceae  Maesa  Maesa lanceolata Wikidata logo
Ref:
Wikidata logo

DomainKingdomPhylumFamilyGenusSpeciesLink to taxonomyLink to Wikidata
 Eukaryota  Archaeplastida  Streptophyta  Primulaceae  Maesa  Maesa lanceolata Wikidata logo
Ref:
Wikidata logo

DomainKingdomPhylumFamilyGenusSpeciesLink to taxonomyLink to Wikidata
 Eukaryota  Archaeplastida  Streptophyta  Primulaceae  Ardisia  Ardisia japonica Wikidata logo
Ref:
Wikidata logo

Chemical ontology


PathwaySuperclassClass
PolyketidesAromatic polyketidesAromatic polyketides with side chains

Molecular Properties

Total atom number60
Heavy atom number26
Bond count26
Number of carbons22
Minimal number of rings1
Maximal number of rings1

Molecular Descriptors

NP-likeness score 1.27
Alogp5.73
Alogp232.89
Apol 64.599
Bpol 41.001
EccentricConnectivityIndexDescriptor 777
FmfDescriptor 0.2308
Fsp3 0.6364
FragmentComplexityDescriptor 2950.04
PetitjeanNumber 0.4737
LipinskiRuleOf5Failures 2
WienerPathNumber2373
Xlogp 7.886
ZagrebIndex 114
TopoPSA 63.6