Q105156411

[object Object]
Name5,7-dihydroxy-3-(4-hydroxyphenyl)-8-[(1r,6r)-3-methyl-6-(prop-1-en-2-yl)cyclohex-2-en-1-yl]chromen-4-one
WikidataQ105156411
Mol. formulaC25H24O5
CAS registry number-
Mol. weight404.456

Representations

Temporary LOTUS idLTS0248401
Name5,7-dihydroxy-3-(4-hydroxyphenyl)-8-[(1r,6r)-3-methyl-6-(prop-1-en-2-yl)cyclohex-2-en-1-yl]chromen-4-one
Canonical SMILESC=C(C)[C@@H]1CCC(C)=C[C@H]1c1c(O)cc(O)c2c(=O)c(-c3ccc(O)cc3)coc12
2D SMILESC=C(C)C1CCC(C)=CC1c1c(O)cc(O)c2c(=O)c(-c3ccc(O)cc3)coc12
IUPAC name5,7-dihydroxy-3-(4-hydroxyphenyl)-8-[(1R,6R)-3-methyl-6-(prop-1-en-2-yl)cyclohex-2-en-1-yl]-4H-chromen-4-one
InChIInChI=1S/C25H24O5/c1-13(2)17-9-4-14(3)10-18(17)22-20(27)11-21(28)23-24(29)19(12-30-25(22)23)15-5-7-16(26)8-6-15/h5-8,10-12,17-18,26-28H,1,4,9H2,2-3H3/t17-,18+/m0/s1
InChIKeyLRYZMDSDXSWBMU-ZWKOTPCHSA-N
Deep SMILEScould not be computed
Murcko FrameworkO1C=C(c2ccccc2)Cc3cccc(c13)C4C=CCCC4

Organism taxonomy


DomainKingdomPhylumFamilyGenusSpeciesLink to taxonomyLink to Wikidata
 Eukaryota  Archaeplastida  Streptophyta  Moraceae  Ficus  Ficus septica Wikidata logo
Ref:
Wikidata logo

Chemical ontology


PathwaySuperclassClass
Shikimates and PhenylpropanoidsIsoflavonoidsIsoflavones

Molecular Properties

Total atom number54
Heavy atom number30
Bond count33
Number of carbons25
Minimal number of rings4
Maximal number of rings5

Molecular Descriptors

NP-likeness score 1
Alogp5.69
Alogp232.4
Apol 64.013
Bpol 29.111
EccentricConnectivityIndexDescriptor 651
FmfDescriptor 0.7333
Fsp3 0.24
FragmentComplexityDescriptor 2379.05
PetitjeanNumber 0.4615
LipinskiRuleOf5Failures 1
WienerPathNumber2291
Xlogp 6.317
ZagrebIndex 164
TopoPSA 90.9