Q105130941

[object Object]
Name8-hydroxy-7-[1-(8-hydroxy-3,4,5-trimethyl-6-oxo-3,4-dihydro-2-benzopyran-7-yl)butyl]-3,4,5-trimethyl-3,4-dihydro-2-benzopyran-6-one
WikidataQ105130941
Mol. formulaC28H34O6
CAS registry number-
Mol. weight466.567

Representations

Temporary LOTUS idLTS0096592
Name8-hydroxy-7-[1-(8-hydroxy-3,4,5-trimethyl-6-oxo-3,4-dihydro-2-benzopyran-7-yl)butyl]-3,4,5-trimethyl-3,4-dihydro-2-benzopyran-6-one
Canonical SMILESCCCC(C1=C(O)C2=COC(C)C(C)C2=C(C)C1=O)C1=C(O)C2=COC(C)C(C)C2=C(C)C1=O
2D SMILESCCCC(C1=C(O)C2=COC(C)C(C)C2=C(C)C1=O)C1=C(O)C2=COC(C)C(C)C2=C(C)C1=O
IUPAC name8-hydroxy-7-[1-(8-hydroxy-3,4,5-trimethyl-6-oxo-4,6-dihydro-3H-2-benzopyran-7-yl)butyl]-3,4,5-trimethyl-4,6-dihydro-3H-2-benzopyran-6-one
InChIInChI=1S/C28H34O6/c1-8-9-18(23-25(29)14(4)21-12(2)16(6)33-10-19(21)27(23)31)24-26(30)15(5)22-13(3)17(7)34-11-20(22)28(24)32/h10-13,16-18,31-32H,8-9H2,1-7H3
InChIKeyJLNPBBOQKGKHSD-UHFFFAOYSA-N
Deep SMILEScould not be computed
Murcko FrameworkO1C=C2C=C(CC=C2CC1)CC3=CC4=COCCC4=CC3

Organism taxonomy


DomainKingdomPhylumFamilyGenusSpeciesLink to taxonomyLink to Wikidata
 Eukaryota  Fungi  Ascomycota  Trichocomaceae  Penicillium  Penicillium citrinum Wikidata logo
Ref:
Wikidata logo

Chemical ontology


PathwaySuperclassClass
PolyketidesChromanesAzaphilones

Molecular Properties

Total atom number68
Heavy atom number34
Bond count37
Number of carbons28
Minimal number of rings4
Maximal number of rings6

Molecular Descriptors

NP-likeness score 1.35
Alogp3.2
Alogp210.25
Apol 76.763
Bpol 42.917
EccentricConnectivityIndexDescriptor 765
FmfDescriptor 0.6176
Fsp3 0.5
FragmentComplexityDescriptor 3919.06
PetitjeanNumber 0.5
LipinskiRuleOf5Failures 0
WienerPathNumber3030
Xlogp 3.664
ZagrebIndex 188
TopoPSA 93.06