Q104917540

[object Object]
Name[(2s,3r,4r,5s,6s)-3,4,5-trihydroxy-6-{[7-hydroxy-5-oxo-2-(3,4,5-trihydroxyphenyl)chromen-3-yl]oxy}oxan-2-yl]methyl 3-(4-hydroxyphenyl)prop-2-enoate
WikidataQ104917540
Mol. formulaC30H26O14
CAS registry number-
Mol. weight610.5202

Representations

Temporary LOTUS idLTS0075947
Name[(2s,3r,4r,5s,6s)-3,4,5-trihydroxy-6-{[7-hydroxy-5-oxo-2-(3,4,5-trihydroxyphenyl)chromen-3-yl]oxy}oxan-2-yl]methyl 3-(4-hydroxyphenyl)prop-2-enoate
Canonical SMILESO=C(C=Cc1ccc(O)cc1)OC[C@@H]1O[C@@H](Oc2cc3c(=O)cc(O)cc-3oc2-c2cc(O)c(O)c(O)c2)[C@@H](O)[C@H](O)[C@H]1O
2D SMILESO=C(C=Cc1ccc(O)cc1)OCC1OC(Oc2cc3c(=O)cc(O)cc-3oc2-c2cc(O)c(O)c(O)c2)C(O)C(O)C1O
IUPAC name[(2S,3R,4R,5S,6S)-3,4,5-trihydroxy-6-{[7-hydroxy-5-oxo-2-(3,4,5-trihydroxyphenyl)-5H-chromen-3-yl]oxy}oxan-2-yl]methyl 3-(4-hydroxyphenyl)prop-2-enoate
InChIInChI=1S/C30H26O14/c31-15-4-1-13(2-5-15)3-6-24(36)41-12-23-26(38)27(39)28(40)30(44-23)43-22-11-17-18(33)9-16(32)10-21(17)42-29(22)14-7-19(34)25(37)20(35)8-14/h1-11,23,26-28,30-32,34-35,37-40H,12H2/t23-,26-,27+,28-,30+/m0/s1
InChIKeyARRWGYUWEBHMSK-YVIDYKSNSA-N
Deep SMILEScould not be computed
Murcko FrameworkO1c2ccccc2=CC=C1c3ccccc3.c1ccccc1

Organism taxonomy


DomainKingdomPhylumFamilyGenusSpeciesLink to taxonomyLink to Wikidata
 Eukaryota  Archaeplastida  Streptophyta  Theaceae  Camellia  Camellia sinensis Wikidata logo
Ref:
Wikidata logo

Chemical ontology


PathwaySuperclassClass
Shikimates and PhenylpropanoidsFlavonoidsAnthocyanidins

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 1488
FmfDescriptor 0.7727
Fsp3 0.2
FragmentComplexityDescriptor 3584.14
PetitjeanNumber 0.5
LipinskiRuleOf5Failures 2
WienerPathNumber7397
Xlogp 4.034
ZagrebIndex 236
TopoPSA 236.81