Q105176688

[object Object]
Name(6-{[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxochromen-3-yl]oxy}-3,4,5-trihydroxyoxan-2-yl)methyl 3-(4-hydroxyphenyl)prop-2-enoate
WikidataQ105176688
Mol. formulaC30H26O14
CAS registry number-
Mol. weight610.5202

Representations

Temporary LOTUS idLTS0116184
Name(6-{[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxochromen-3-yl]oxy}-3,4,5-trihydroxyoxan-2-yl)methyl 3-(4-hydroxyphenyl)prop-2-enoate
Canonical SMILESO=C(C=Cc1ccc(O)cc1)OCC1OC(Oc2c(-c3ccc(O)c(O)c3)oc3cc(O)cc(O)c3c2=O)C(O)C(O)C1O
2D SMILESO=C(C=Cc1ccc(O)cc1)OCC1OC(Oc2c(-c3ccc(O)c(O)c3)oc3cc(O)cc(O)c3c2=O)C(O)C(O)C1O
IUPAC name(6-{[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxo-4H-chromen-3-yl]oxy}-3,4,5-trihydroxyoxan-2-yl)methyl 3-(4-hydroxyphenyl)prop-2-enoate
InChIInChI=1S/C30H26O14/c31-15-5-1-13(2-6-15)3-8-22(36)41-12-21-24(37)26(39)27(40)30(43-21)44-29-25(38)23-19(35)10-16(32)11-20(23)42-28(29)14-4-7-17(33)18(34)9-14/h1-11,21,24,26-27,30-35,37,39-40H,12H2
InChIKeyNBAZENYUDPJQIH-UHFFFAOYSA-N
Deep SMILEScould not be computed
Murcko FrameworkO1c2ccccc2CC=C1c3ccccc3.c1ccccc1

Organism taxonomy


DomainKingdomPhylumFamilyGenusSpeciesLink to taxonomyLink to Wikidata
 Eukaryota  Archaeplastida  Streptophyta  Fagaceae  Castanea  Castanea sativa Wikidata logo
Ref:
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DomainKingdomPhylumFamilyGenusSpeciesLink to taxonomyLink to Wikidata
 Eukaryota  Archaeplastida  Streptophyta  Rosaceae  Rosa  Rosa canina Wikidata logo
Ref:
Wikidata logo

DomainKingdomPhylumFamilyGenusSpeciesLink to taxonomyLink to Wikidata
 Eukaryota  Archaeplastida  Streptophyta  Melastomataceae  Sarcopyramis  Sarcopyramis bodinieri Wikidata logo
Ref:
Wikidata logo

DomainKingdomPhylumFamilyGenusSpeciesLink to taxonomyLink to Wikidata
 Eukaryota  Archaeplastida  Streptophyta  Asteraceae  Helichrysum  Helichrysum stoechas Wikidata logo
Ref:
Wikidata logo

DomainKingdomPhylumFamilyGenusSpeciesLink to taxonomyLink to Wikidata
 Eukaryota  Archaeplastida  Streptophyta  Ericaceae  Vaccinium  Vaccinium macrocarpon Wikidata logo
Ref:
Wikidata logo

DomainKingdomPhylumFamilyGenusSpeciesLink to taxonomyLink to Wikidata
 Eukaryota  Archaeplastida  Streptophyta  Lamiaceae  Marrubium  Marrubium cylleneum Wikidata logo
Ref:
Wikidata logo

Chemical ontology


PathwaySuperclassClass
Shikimates and PhenylpropanoidsFlavonoidsFlavonols

Molecular Properties

Total atom number70
Heavy atom number44
Bond count48
Number of carbons30
Minimal number of rings5
Maximal number of rings6

Molecular Descriptors

NP-likeness score 1
Alogp2.83
Alogp28.02
Apol 81.3646
Bpol 38.0034
EccentricConnectivityIndexDescriptor 1482
FmfDescriptor 0.7727
Fsp3 0.2
FragmentComplexityDescriptor 3584.14
PetitjeanNumber 0.5
LipinskiRuleOf5Failures 2
WienerPathNumber7312
Xlogp 3.605
ZagrebIndex 236
TopoPSA 236.81