Q105308123

[object Object]
NameBrosimacutin e
WikidataQ105308123
Mol. formulaC20H20O5
CAS registry number-
Mol. weight340.3706

Representations

Temporary LOTUS idLTS0049469
NameBrosimacutin e
Canonical SMILESCC(C)(O)C1Cc2c(ccc3c2O[C@H](c2ccc(O)cc2)CC3=O)O1
2D SMILESCC(C)(O)C1Cc2c(ccc3c2OC(c2ccc(O)cc2)CC3=O)O1
IUPAC name(12S)-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/C20H20O5/c1-20(2,23)18-9-14-16(24-18)8-7-13-15(22)10-17(25-19(13)14)11-3-5-12(21)6-4-11/h3-8,17-18,21,23H,9-10H2,1-2H3/t17-,18?/m0/s1
InChIKeyWLOCVXKIOFOGBF-ZENAZSQFSA-N
Deep SMILEScould not be computed
Murcko FrameworkO1c2ccc3c(OC(c4ccccc4)CC3)c2CC1

Organism taxonomy


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

Chemical ontology


PathwaySuperclassClass
Shikimates and PhenylpropanoidsFlavonoidsFlavanones

Molecular Properties

Total atom number45
Heavy atom number25
Bond count28
Number of carbons20
Minimal number of rings4
Maximal number of rings7

Molecular Descriptors

NP-likeness score 1.28
Alogp2.96
Alogp28.78
Apol 52.5459
Bpol 26.6541
EccentricConnectivityIndexDescriptor 505
FmfDescriptor 0.76
Fsp3 0.35
FragmentComplexityDescriptor 1704.05
PetitjeanNumber 0.5
LipinskiRuleOf5Failures 0
WienerPathNumber1441
Xlogp 2.807
ZagrebIndex 142
TopoPSA 75.99