Q104397153

[object Object]
Name3,4,5-trihydroxy-2-{[(1r,2s,18r,19s,21r)-7,8,9,12,13,14,28,29,32,33,34-undecahydroxy-4,24,37-trioxo-19-(3,4,5-trihydroxybenzoyloxy)-3,17,20,23,38-pentaoxaheptacyclo[19.17.0.0²,¹⁸.0⁵,¹⁰.0¹¹,¹⁶.0²⁵,³⁰.0³¹,³⁶]octatriaconta-5,7,9,11(16),12,14,25,27,29,31(36),32,34-dodecaen-27-yl]oxy}benzoic acid
WikidataQ104397153
Mol. formulaC47H32O30
CAS registry number-
Mol. weight1076.7408

Representations

Temporary LOTUS idLTS0250632
Name3,4,5-trihydroxy-2-{[(1r,2s,18r,19s,21r)-7,8,9,12,13,14,28,29,32,33,34-undecahydroxy-4,24,37-trioxo-19-(3,4,5-trihydroxybenzoyloxy)-3,17,20,23,38-pentaoxaheptacyclo[19.17.0.0²,¹⁸.0⁵,¹⁰.0¹¹,¹⁶.0²⁵,³⁰.0³¹,³⁶]octatriaconta-5,7,9,11(16),12,14,25,27,29,31(36),32,34-dodecaen-27-yl]oxy}benzoic acid
Canonical SMILESO=C(O[C@@H]1O[C@@H]2COC(=O)c3cc(Oc4c(C(=O)O)cc(O)c(O)c4O)c(O)c(O)c3-c3c(cc(O)c(O)c3O)C(=O)O[C@H]2[C@@H]2OC(=O)c3cc(O)c(O)c(O)c3-c3c(cc(O)c(O)c3O)O[C@@H]12)c1cc(O)c(O)c(O)c1
2D SMILESO=C(OC1OC2COC(=O)c3cc(Oc4c(C(=O)O)cc(O)c(O)c4O)c(O)c(O)c3-c3c(cc(O)c(O)c3O)C(=O)OC2C2OC(=O)c3cc(O)c(O)c(O)c3-c3c(cc(O)c(O)c3O)OC12)c1cc(O)c(O)c(O)c1
IUPAC name3,4,5-trihydroxy-2-{[(1R,2S,18R,19S,21R)-7,8,9,12,13,14,28,29,32,33,34-undecahydroxy-4,24,37-trioxo-19-(3,4,5-trihydroxybenzoyloxy)-3,17,20,23,38-pentaoxaheptacyclo[19.17.0.0²,¹⁸.0⁵,¹⁰.0¹¹,¹⁶.0²⁵,³⁰.0³¹,³⁶]octatriaconta-5,7,9,11(16),12,14,25,27,29,31(36),32,34-dodecaen-27-yl]oxy}benzoic acid
InChIInChI=1S/C47H32O30/c48-14-1-9(2-15(49)27(14)54)43(67)77-47-41-40(76-46(70)11-4-17(51)29(56)34(61)25(11)26-20(72-41)7-19(53)30(57)36(26)63)39-22(74-47)8-71-44(68)12-6-21(73-38-13(42(65)66)5-18(52)31(58)37(38)64)32(59)35(62)24(12)23-10(45(69)75-39)3-16(50)28(55)33(23)60/h1-7,22,39-41,47-64H,8H2,(H,65,66)/t22-,39-,40+,41-,47+/m1/s1
InChIKeyYUGQNXZWZNNEHF-XKKQMMHGSA-N
Deep SMILEScould not be computed
Murcko FrameworkO(c1ccccc1)c2ccc3-c4ccccc4COC5C(OC(OCc6ccccc6)C7Oc8ccccc8-c9ccccc9COC75)COCc3c2

Organism taxonomy


DomainKingdomPhylumFamilyGenusSpeciesLink to taxonomyLink to Wikidata
 Eukaryota  Archaeplastida  Streptophyta  Betulaceae  Corylus  Corylus heterophylla Wikidata logo
Ref:
Wikidata logo

DomainKingdomPhylumFamilyGenusSpeciesLink to taxonomyLink to Wikidata
 Eukaryota  Archaeplastida  Streptophyta  Stachyuraceae  Stachyurus  Stachyurus praecox Wikidata logo
Ref:
Wikidata logo

DomainKingdomPhylumFamilyGenusSpeciesLink to taxonomyLink to Wikidata
 Eukaryota  Archaeplastida  Streptophyta  Rosaceae  Rosa  Rosa rugosa Wikidata logo
Ref:
Wikidata logo

KingdomPhylumFamilyGenusSpeciesLink to taxonomy
 Animalia  Chordata  Ranidae  Glandirana  Glandirana rugosa 
Ref:

DomainKingdomPhylumFamilyGenusSpeciesLink to taxonomyLink to Wikidata
 Eukaryota  Archaeplastida  Streptophyta  Juglandaceae  Juglans  Juglans regia Wikidata logo
Ref:
Wikidata logo

Chemical ontology


PathwaySuperclassClass
Shikimates and PhenylpropanoidsPhenolic acids (C6-C1)Gallotannins

Molecular Properties

Total atom number109
Heavy atom number77
Bond count85
Number of carbons47
Minimal number of rings9
Maximal number of rings21

Molecular Descriptors

NP-likeness score 1.09
Alogp3.83
Alogp214.65
Apol 128.1174
Bpol 53.1846
EccentricConnectivityIndexDescriptor 2809
FmfDescriptor 0.6883
Fsp3 0.1277
FragmentComplexityDescriptor 7837.3
PetitjeanNumber 0.4762
LipinskiRuleOf5Failures 4
WienerPathNumber26561
Xlogp 7.332
ZagrebIndex 434
TopoPSA 514.1