Q105368674

[object Object]
Name(2r,3r,4r,5r,6s)-5-hydroxy-2-(hydroxymethyl)-4,6-bis(3,4,5-trihydroxybenzoyloxy)oxan-3-yl 3,4,5-trihydroxybenzoate
WikidataQ105368674
Mol. formulaC27H24O18
CAS registry number-
Mol. weight636.4697

Representations

Temporary LOTUS idLTS0105842
Name(2r,3r,4r,5r,6s)-5-hydroxy-2-(hydroxymethyl)-4,6-bis(3,4,5-trihydroxybenzoyloxy)oxan-3-yl 3,4,5-trihydroxybenzoate
Canonical SMILESO=C(O[C@@H]1O[C@H](CO)[C@@H](OC(=O)c2cc(O)c(O)c(O)c2)[C@H](OC(=O)c2cc(O)c(O)c(O)c2)[C@H]1O)c1cc(O)c(O)c(O)c1
2D SMILESO=C(OC1OC(CO)C(OC(=O)c2cc(O)c(O)c(O)c2)C(OC(=O)c2cc(O)c(O)c(O)c2)C1O)c1cc(O)c(O)c(O)c1
IUPAC name(2R,3R,4R,5R,6S)-5-hydroxy-2-(hydroxymethyl)-4,6-bis(3,4,5-trihydroxybenzoyloxy)oxan-3-yl 3,4,5-trihydroxybenzoate
InChIInChI=1S/C27H24O18/c28-7-17-22(43-24(39)8-1-11(29)18(35)12(30)2-8)23(44-25(40)9-3-13(31)19(36)14(32)4-9)21(38)27(42-17)45-26(41)10-5-15(33)20(37)16(34)6-10/h1-6,17,21-23,27-38H,7H2/t17-,21-,22-,23-,27+/m1/s1
InChIKeyYYJNEVBVNQOVIM-BTPAJHBMSA-N
Deep SMILEScould not be computed
Murcko Frameworkc1ccccc1.c1ccccc1.c1ccccc1

Organism taxonomy


DomainKingdomPhylumFamilyGenusSpeciesLink to taxonomyLink to Wikidata
 Eukaryota  Archaeplastida  Streptophyta  Lythraceae  Punica  Punica granatum Wikidata logo
Ref:
Wikidata logo

DomainKingdomPhylumFamilyGenusSpeciesLink to taxonomyLink to Wikidata
 Eukaryota  Archaeplastida  Streptophyta  Balanophoraceae  Balanophora  Balanophora harlandii Wikidata logo
Ref:
Wikidata logo

DomainKingdomPhylumFamilyGenusSpeciesLink to taxonomyLink to Wikidata
 Eukaryota  Archaeplastida  Streptophyta  Balanophoraceae  Balanophora  Balanophora japonica Wikidata logo
Ref:
Wikidata logo

Chemical ontology


PathwaySuperclassClass
Shikimates and PhenylpropanoidsPhenolic acids (C6-C1)Gallotannins

Molecular Properties

Total atom number69
Heavy atom number45
Bond count48
Number of carbons27
Minimal number of rings4
Maximal number of rings4

Molecular Descriptors

NP-likeness score 1.5
Alogp1.21
Alogp21.46
Apol 77.959
Bpol 36.775
EccentricConnectivityIndexDescriptor 1236
FmfDescriptor 0.6667
Fsp3 0.2222
FragmentComplexityDescriptor 3204.18
PetitjeanNumber 0.4706
LipinskiRuleOf5Failures 2
WienerPathNumber7302
Xlogp 2.61
ZagrebIndex 238
TopoPSA 310.66