Q105223228

[object Object]
Name2-({6-[(acetyloxy)methyl]-4-{[3,5-dihydroxy-6-(hydroxymethyl)-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-5-{[3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxy}-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl}oxy)-4-hydroxy-5-(hydroxymethyl)-2-({[3-(4-hydroxyphenyl)prop-2-enoyl]oxy}methyl)oxolan-3-yl benzoate
WikidataQ105223228
Mol. formulaC58H72O33
CAS registry number-
Mol. weight1297.1748

Representations

Temporary LOTUS idLTS0189127
Name2-({6-[(acetyloxy)methyl]-4-{[3,5-dihydroxy-6-(hydroxymethyl)-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-5-{[3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxy}-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl}oxy)-4-hydroxy-5-(hydroxymethyl)-2-({[3-(4-hydroxyphenyl)prop-2-enoyl]oxy}methyl)oxolan-3-yl benzoate
Canonical SMILESCOc1cc(C=CC(=O)OC2C(COC(C)=O)OC(OC3(COC(=O)C=Cc4ccc(O)cc4)OC(CO)C(O)C3OC(=O)c3ccccc3)C(OC3OC(CO)C(O)C(O)C3O)C2OC2OC(CO)C(O)C(OC3OC(CO)C(O)C(O)C3O)C2O)ccc1O
2D SMILESCOc1cc(C=CC(=O)OC2C(COC(C)=O)OC(OC3(COC(=O)C=Cc4ccc(O)cc4)OC(CO)C(O)C3OC(=O)c3ccccc3)C(OC3OC(CO)C(O)C(O)C3O)C2OC2OC(CO)C(O)C(OC3OC(CO)C(O)C(O)C3O)C2O)ccc1O
IUPAC name2-({6-[(acetyloxy)methyl]-4-{[3,5-dihydroxy-6-(hydroxymethyl)-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-5-{[3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxy}-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl}oxy)-4-hydroxy-5-(hydroxymethyl)-2-({[3-(4-hydroxyphenyl)prop-2-enoyl]oxy}methyl)oxolan-3-yl benzoate
InChIInChI=1S/C58H72O33/c1-25(63)79-23-36-48(85-38(67)17-12-27-10-15-30(65)31(18-27)78-2)50(87-56-47(76)49(41(70)34(21-61)83-56)86-54-45(74)43(72)39(68)32(19-59)81-54)51(88-55-46(75)44(73)40(69)33(20-60)82-55)57(84-36)91-58(24-80-37(66)16-11-26-8-13-29(64)14-9-26)52(42(71)35(22-62)90-58)89-53(77)28-6-4-3-5-7-28/h3-18,32-36,39-52,54-57,59-62,64-65,68-76H,19-24H2,1-2H3
InChIKeyQKNQBMVTXMAQBD-UHFFFAOYSA-N
Deep SMILEScould not be computed
Murcko Frameworkc1ccccc1.c1ccccc1.c1ccccc1

Organism taxonomy


DomainKingdomPhylumFamilyGenusSpeciesLink to taxonomyLink to Wikidata
 Eukaryota  Archaeplastida  Streptophyta  Polygalaceae  Polygala  Polygala tenuifolia Wikidata logo
Ref:
Wikidata logo

Chemical ontology


PathwaySuperclassClass
Shikimates and PhenylpropanoidsFlavonoids-

Molecular Properties

Total atom number163
Heavy atom number91
Bond count98
Number of carbons58
Minimal number of rings8
Maximal number of rings8

Molecular Descriptors

NP-likeness score 1.43
Alogp-2.66
Alogp27.06
Apol 176.5551
Bpol 109.3669
EccentricConnectivityIndexDescriptor 3561
FmfDescriptor 0.6813
Fsp3 0.5517
FragmentComplexityDescriptor 20710.33
PetitjeanNumber 0.5
LipinskiRuleOf5Failures 4
WienerPathNumber42320
Xlogp -2.114
ZagrebIndex 478
TopoPSA 500.95