Q105291281

[object Object]
Name3-{[(1r,2s,19r,20r,22r)-7,8,9,12,13,14,28,29,30,33,34,35-dodecahydroxy-4,17,25,38-tetraoxo-20-(3,4,5-trihydroxybenzoyloxy)-3,18,21,24,39-pentaoxaheptacyclo[20.17.0.0²,¹⁹.0⁵,¹⁰.0¹¹,¹⁶.0²⁶,³¹.0³²,³⁷]nonatriaconta-5,7,9,11(16),12,14,26,28,30,32(37),33,35-dodecaen-36-yl]oxy}-4,5-dihydroxybenzoic acid
WikidataQ105291281
Mol. formulaC48H32O31
CAS registry number-
Mol. weight1104.751

Representations

Temporary LOTUS idLTS0022689
Name3-{[(1r,2s,19r,20r,22r)-7,8,9,12,13,14,28,29,30,33,34,35-dodecahydroxy-4,17,25,38-tetraoxo-20-(3,4,5-trihydroxybenzoyloxy)-3,18,21,24,39-pentaoxaheptacyclo[20.17.0.0²,¹⁹.0⁵,¹⁰.0¹¹,¹⁶.0²⁶,³¹.0³²,³⁷]nonatriaconta-5,7,9,11(16),12,14,26,28,30,32(37),33,35-dodecaen-36-yl]oxy}-4,5-dihydroxybenzoic acid
Canonical SMILESO=C(O)c1cc(O)c(O)c(Oc2c(O)c(O)c(O)c3c2C(=O)O[C@H]2[C@@H]4OC(=O)c5cc(O)c(O)c(O)c5-c5c(cc(O)c(O)c5O)C(=O)O[C@H]4[C@@H](OC(=O)c4cc(O)c(O)c(O)c4)O[C@@H]2COC(=O)c2cc(O)c(O)c(O)c2-3)c1
2D SMILESO=C(O)c1cc(O)c(O)c(Oc2c(O)c(O)c(O)c3c2C(=O)OC2C(COC(=O)c4cc(O)c(O)c(O)c4-3)OC(OC(=O)c3cc(O)c(O)c(O)c3)C3OC(=O)c4cc(O)c(O)c(O)c4-c4c(cc(O)c(O)c4O)C(=O)OC23)c1
IUPAC name3-{[(1R,2S,19R,20R,22R)-7,8,9,12,13,14,28,29,30,33,34,35-dodecahydroxy-4,17,25,38-tetraoxo-20-(3,4,5-trihydroxybenzoyloxy)-3,18,21,24,39-pentaoxaheptacyclo[20.17.0.0²,¹⁹.0⁵,¹⁰.0¹¹,¹⁶.0²⁶,³¹.0³²,³⁷]nonatriaconta-5,7,9,11(16),12,14,26,28,30,32(37),33,35-dodecaen-36-yl]oxy}-4,5-dihydroxybenzoic acid
InChIInChI=1S/C48H32O31/c49-14-2-10(3-15(50)27(14)55)43(68)79-48-41-40(77-45(70)12-6-18(53)29(57)32(60)22(12)23-13(46(71)78-41)7-19(54)30(58)33(23)61)38-21(75-48)8-73-44(69)11-5-17(52)31(59)34(62)24(11)25-26(47(72)76-38)39(37(65)36(64)35(25)63)74-20-4-9(42(66)67)1-16(51)28(20)56/h1-7,21,38,40-41,48-65H,8H2,(H,66,67)/t21-,38-,40+,41-,48-/m1/s1
InChIKeyVQIUUNUVZNWSSC-PVQGVBEGSA-N
Deep SMILEScould not be computed
Murcko FrameworkO(c1ccccc1)c2cccc3-c4ccccc4COCC5OC(OCc6ccccc6)C7OCc8ccccc8-c9ccccc9COC7C5OCc23

Organism taxonomy


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

DomainKingdomPhylumFamilyGenusSpeciesLink to taxonomyLink to Wikidata
 Eukaryota  Archaeplastida  Streptophyta  Rosaceae  Rubus  Rubus lambertianus Wikidata logo
Ref:
Wikidata logo

Chemical ontology


PathwaySuperclassClass
Shikimates and PhenylpropanoidsPhenolic acids (C6-C1)Gallotannins

Molecular Properties

Total atom number111
Heavy atom number79
Bond count87
Number of carbons48
Minimal number of rings9
Maximal number of rings21

Molecular Descriptors

NP-likeness score 1.09
Alogp3.7
Alogp213.68
Apol 130.6794
Bpol 54.1426
EccentricConnectivityIndexDescriptor 2665
FmfDescriptor 0.6835
Fsp3 0.125
FragmentComplexityDescriptor 7999.31
PetitjeanNumber 0.5
LipinskiRuleOf5Failures 4
WienerPathNumber27047
Xlogp 7.353
ZagrebIndex 444
TopoPSA 531.17