Q105207598

[object Object]
Name4-{13-hydroxy-12,12-dimethyl-3,11-dioxatricyclo[8.4.0.0²,⁷]tetradeca-1,7,9-trien-4-yl}benzene-1,2-diol
WikidataQ105207598
Mol. formulaC20H22O5
CAS registry number-
Mol. weight342.3864

Representations

Temporary LOTUS idLTS0150800
Name4-{13-hydroxy-12,12-dimethyl-3,11-dioxatricyclo[8.4.0.0²,⁷]tetradeca-1,7,9-trien-4-yl}benzene-1,2-diol
Canonical SMILESCC1(C)Oc2ccc3c(c2CC1O)OC(c1ccc(O)c(O)c1)CC3
2D SMILESCC1(C)Oc2ccc3c(c2CC1O)OC(c1ccc(O)c(O)c1)CC3
IUPAC name4-{13-hydroxy-12,12-dimethyl-3,11-dioxatricyclo[8.4.0.0²,⁷]tetradeca-1,7,9-trien-4-yl}benzene-1,2-diol
InChIInChI=1S/C20H22O5/c1-20(2)18(23)10-13-17(25-20)8-5-11-4-7-16(24-19(11)13)12-3-6-14(21)15(22)9-12/h3,5-6,8-9,16,18,21-23H,4,7,10H2,1-2H3
InChIKeyPFAGNKVPEVROSU-UHFFFAOYSA-N
Deep SMILEScould not be computed
Murcko FrameworkO1c2ccc3c(OC(c4ccccc4)CC3)c2CCC1

Organism taxonomy


DomainKingdomPhylumFamilyGenusSpeciesLink to taxonomyLink to Wikidata
 Eukaryota  Archaeplastida  Streptophyta  Moraceae  Brosimum  Brosimum acutifolium Wikidata logo
Ref:
Wikidata logo

Chemical ontology


PathwaySuperclassClass
Shikimates and PhenylpropanoidsFlavonoidsFlavans

Molecular Properties

Total atom number47
Heavy atom number25
Bond count28
Number of carbons20
Minimal number of rings4
Maximal number of rings7

Molecular Descriptors

NP-likeness score 1
Alogp3.55
Alogp212.62
Apol 53.8794
Bpol 27.8826
EccentricConnectivityIndexDescriptor 510
FmfDescriptor 0.8
Fsp3 0.4
FragmentComplexityDescriptor 1900.05
PetitjeanNumber 0.5
LipinskiRuleOf5Failures 0
WienerPathNumber1452
Xlogp 3.269
ZagrebIndex 142
TopoPSA 79.15