Q105350776

[object Object]
Name2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]-4a,8a-dihydrochromen-4-one
WikidataQ105350776
Mol. formulaC21H22O11
CAS registry number-
Mol. weight450.3936

Representations

Temporary LOTUS idLTS0115513
Name2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]-4a,8a-dihydrochromen-4-one
Canonical SMILESCC1OC(OC2=C(c3ccc(O)c(O)c3)OC3C=C(O)C=C(O)C3C2=O)C(O)C(O)C1O
2D SMILESCC1OC(OC2=C(c3ccc(O)c(O)c3)OC3C=C(O)C=C(O)C3C2=O)C(O)C(O)C1O
IUPAC name2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]-4a,8a-dihydro-4H-chromen-4-one
InChIInChI=1S/C21H22O11/c1-7-15(26)17(28)18(29)21(30-7)32-20-16(27)14-12(25)5-9(22)6-13(14)31-19(20)8-2-3-10(23)11(24)4-8/h2-7,13-15,17-18,21-26,28-29H,1H3
InChIKeyYMWQJWDDCRWVFO-UHFFFAOYSA-N
Deep SMILEScould not be computed
Murcko FrameworkO1C(=CCC2C=CC=CC12)c3ccccc3

Organism taxonomy


DomainKingdomPhylumFamilyGenusSpeciesLink to taxonomyLink to Wikidata
 Eukaryota  Archaeplastida  Streptophyta  Primulaceae  Maesa  Maesa lanceolata Wikidata logo
Ref:
Wikidata logo

Chemical ontology


PathwaySuperclassClass
Shikimates and Phenylpropanoids|Shikimates and Phenylpropanoids|Flavonoids|

Molecular Properties

Total atom number54
Heavy atom number32
Bond count35
Number of carbons21
Minimal number of rings4
Maximal number of rings5

Molecular Descriptors

NP-likeness score 1.74
Alogp-1.41
Alogp21.99
Apol 60.4514
Bpol 30.7566
EccentricConnectivityIndexDescriptor 643
FmfDescriptor 0.7188
Fsp3 0.381
FragmentComplexityDescriptor 2257.11
PetitjeanNumber 0.5
LipinskiRuleOf5Failures 1
WienerPathNumber2677
Xlogp 0.746
ZagrebIndex 176
TopoPSA 186.37