Q105143729

[object Object]
Name11-hydroxy-6-[(5e)-7-hydroxy-6-methylhept-5-en-2-yl]-3-methyl-2-oxatricyclo[7.4.0.0³,⁷]trideca-1(9),5-dien-10-one
WikidataQ105143729
Mol. formulaC21H30O4
CAS registry number-
Mol. weight346.4613

Representations

Temporary LOTUS idLTS0156373
Name11-hydroxy-6-[(5e)-7-hydroxy-6-methylhept-5-en-2-yl]-3-methyl-2-oxatricyclo[7.4.0.0³,⁷]trideca-1(9),5-dien-10-one
Canonical SMILESC/C(=C\CCC(C)C1=CCC2(C)OC3=C(CC12)C(=O)C(O)CC3)CO
2D SMILESCC(=CCCC(C)C1=CCC2(C)OC3=C(CC12)C(=O)C(O)CC3)CO
IUPAC name11-hydroxy-6-[(5E)-7-hydroxy-6-methylhept-5-en-2-yl]-3-methyl-2-oxatricyclo[7.4.0.0³,⁷]trideca-1(9),5-dien-10-one
InChIInChI=1S/C21H30O4/c1-13(12-22)5-4-6-14(2)15-9-10-21(3)17(15)11-16-19(25-21)8-7-18(23)20(16)24/h5,9,14,17-18,22-23H,4,6-8,10-12H2,1-3H3/b13-5+
InChIKeyKOATXBNOVXBDJE-WLRTZDKTSA-N
Deep SMILEScould not be computed
Murcko FrameworkO1C2=C(CCCC2)CC3C=CCC13

Organism taxonomy


DomainKingdomPhylumFamilyGenusSpeciesLink to taxonomyLink to Wikidata
 Eukaryota  Fungi  Ascomycota  Pleosporaceae  Alternaria  Alternaria citri Wikidata logo
Ref:
Wikidata logo

Chemical ontology


PathwaySuperclassClass
TerpenoidsMeroterpenoidsPrenyl quinone meroterpenoids

Molecular Properties

Total atom number55
Heavy atom number25
Bond count27
Number of carbons21
Minimal number of rings3
Maximal number of rings6

Molecular Descriptors

NP-likeness score 1.12
Alogp2.83
Alogp28
Apol 60.1718
Bpol 35.6702
EccentricConnectivityIndexDescriptor 535
FmfDescriptor 0.52
Fsp3 0.6667
FragmentComplexityDescriptor 2649.04
PetitjeanNumber 0.4615
LipinskiRuleOf5Failures 0
WienerPathNumber1539
Xlogp 2.074
ZagrebIndex 134
TopoPSA 66.76