Q105151114

[object Object]
Name8,11-dihydroxy-12-(4-hydroxyphenyl)-4-(2-hydroxypropan-2-yl)-5,13-dioxatricyclo[7.4.0.0²,⁶]trideca-1(9),2(6),7-trien-10-one
WikidataQ105151114
Mol. formulaC20H20O7
CAS registry number-
Mol. weight372.3694

Representations

Temporary LOTUS idLTS0102623
Name8,11-dihydroxy-12-(4-hydroxyphenyl)-4-(2-hydroxypropan-2-yl)-5,13-dioxatricyclo[7.4.0.0²,⁶]trideca-1(9),2(6),7-trien-10-one
Canonical SMILESCC(C)(O)C1Cc2c(cc(O)c3c2OC(c2ccc(O)cc2)C(O)C3=O)O1
2D SMILESCC(C)(O)C1Cc2c(cc(O)c3c2OC(c2ccc(O)cc2)C(O)C3=O)O1
IUPAC name8,11-dihydroxy-12-(4-hydroxyphenyl)-4-(2-hydroxypropan-2-yl)-5,13-dioxatricyclo[7.4.0.0²,⁶]trideca-1(9),2(6),7-trien-10-one
InChIInChI=1S/C20H20O7/c1-20(2,25)14-7-11-13(26-14)8-12(22)15-16(23)17(24)18(27-19(11)15)9-3-5-10(21)6-4-9/h3-6,8,14,17-18,21-22,24-25H,7H2,1-2H3
InChIKeyLFOTZGWNITYXGY-UHFFFAOYSA-N
Deep SMILEScould not be computed
Murcko FrameworkO1c2ccc3c(OC(c4ccccc4)CC3)c2CC1

Organism taxonomy


DomainKingdomPhylumFamilyGenusSpeciesLink to taxonomyLink to Wikidata
 Eukaryota  Archaeplastida  Streptophyta  Rutaceae  Phellodendron  Phellodendron amurense Wikidata logo
 Eukaryota  Archaeplastida  Streptophyta  Rutaceae  Phellodendron  Phellodendron chinense 
 Eukaryota  Archaeplastida  Streptophyta  Rutaceae  Phellodendron  Phellodendron amurense 
Ref:
Wikidata logo

Chemical ontology


PathwaySuperclassClass
Shikimates and PhenylpropanoidsFlavonoidsDihydroflavonols

Molecular Properties

Total atom number47
Heavy atom number27
Bond count30
Number of carbons20
Minimal number of rings4
Maximal number of rings7

Molecular Descriptors

NP-likeness score 1.26
Alogp2.15
Alogp24.62
Apol 54.1499
Bpol 26.6541
EccentricConnectivityIndexDescriptor 541
FmfDescriptor 0.7037
Fsp3 0.35
FragmentComplexityDescriptor 1798.07
PetitjeanNumber 0.5
LipinskiRuleOf5Failures 0
WienerPathNumber1704
Xlogp 2.066
ZagrebIndex 154
TopoPSA 116.45