Q82904800

[object Object]
Name1-{2,4,6-trihydroxy-3-[7-hydroxy-2-(4-hydroxyphenyl)-3,4-dihydro-2h-1-benzopyran-4-yl]phenyl}dodecan-1-one
WikidataQ82904800
Mol. formulaC33H40O7
CAS registry number-
Mol. weight548.6677

Representations

Temporary LOTUS idLTS0081947
Name1-{2,4,6-trihydroxy-3-[7-hydroxy-2-(4-hydroxyphenyl)-3,4-dihydro-2h-1-benzopyran-4-yl]phenyl}dodecan-1-one
Canonical SMILESCCCCCCCCCCCC(=O)c1c(O)cc(O)c(C2CC(c3ccc(O)cc3)Oc3cc(O)ccc32)c1O
2D SMILESCCCCCCCCCCCC(=O)c1c(O)cc(O)c(C2CC(c3ccc(O)cc3)Oc3cc(O)ccc32)c1O
IUPAC name1-{2,4,6-trihydroxy-3-[7-hydroxy-2-(4-hydroxyphenyl)-3,4-dihydro-2H-1-benzopyran-4-yl]phenyl}dodecan-1-one
InChIInChI=1S/C33H40O7/c1-2-3-4-5-6-7-8-9-10-11-26(36)32-28(38)20-27(37)31(33(32)39)25-19-29(21-12-14-22(34)15-13-21)40-30-18-23(35)16-17-24(25)30/h12-18,20,25,29,34-35,37-39H,2-11,19H2,1H3
InChIKeyJGXZVDAPLSTBGZ-UHFFFAOYSA-N
Deep SMILEScould not be computed
Murcko FrameworkO1c2ccccc2C(c3ccccc3)CC1c4ccccc4

Organism taxonomy


DomainKingdomPhylumFamilyGenusSpeciesLink to taxonomyLink to Wikidata
 Eukaryota  Archaeplastida  Streptophyta  Myristicaceae  Knema  Knema elegans Wikidata logo
Ref:
Wikidata logo

Chemical ontology


PathwaySuperclassClass
Shikimates and Phenylpropanoids|Shikimates and PhenylpropanoidsFlavonoids|FlavonoidsFlavan-3-ols|Flavanones

Molecular Properties

Total atom number80
Heavy atom number40
Bond count43
Number of carbons33
Minimal number of rings4
Maximal number of rings5

Molecular Descriptors

NP-likeness score 1.01
Alogp8.42
Alogp270.83
Apol 90.3657
Bpol 46.6023
EccentricConnectivityIndexDescriptor 1411
FmfDescriptor 0.55
Fsp3 0.4242
FragmentComplexityDescriptor 5329.07
PetitjeanNumber 0.5
LipinskiRuleOf5Failures 3
WienerPathNumber5935
Xlogp 9.523
ZagrebIndex 204
TopoPSA 127.45