Q105307125

[object Object]
Name2,3-bis{[(1s,3s,4s)-4-formyl-3-hydroxy-4-[(1z)-2-{[(2r,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}ethenyl]cyclohexyl]methyl} (1r,2s)-6,7-dihydroxy-1-(4-hydroxyphenyl)-1,2-dihydronaphthalene-2,3-dicarboxylate
WikidataQ105307125
Mol. formulaC50H62O23
CAS registry number-
Mol. weight1031.0154

Representations

Temporary LOTUS idLTS0070047
Name2,3-bis{[(1s,3s,4s)-4-formyl-3-hydroxy-4-[(1z)-2-{[(2r,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}ethenyl]cyclohexyl]methyl} (1r,2s)-6,7-dihydroxy-1-(4-hydroxyphenyl)-1,2-dihydronaphthalene-2,3-dicarboxylate
Canonical SMILESO=C[C@]1(/C=C\O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)CC[C@H](COC(=O)C2=Cc3cc(O)c(O)cc3[C@@H](c3ccc(O)cc3)[C@@H]2C(=O)OC[C@H]2CC[C@](C=O)(/C=C\O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@@H](O)C2)C[C@@H]1O
2D SMILESO=CC1(C=COC2OC(CO)C(O)C(O)C2O)CCC(COC(=O)C2=Cc3cc(O)c(O)cc3C(c3ccc(O)cc3)C2C(=O)OCC2CCC(C=O)(C=COC3OC(CO)C(O)C(O)C3O)C(O)C2)CC1O
IUPAC name2,3-bis{[(1S,3S,4S)-4-formyl-3-hydroxy-4-[(1Z)-2-{[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}ethenyl]cyclohexyl]methyl} (1R,2S)-6,7-dihydroxy-1-(4-hydroxyphenyl)-1,2-dihydronaphthalene-2,3-dicarboxylate
InChIInChI=1S/C50H62O23/c51-18-33-39(60)41(62)43(64)47(72-33)68-11-9-49(22-53)7-5-24(13-35(49)58)20-70-45(66)30-15-27-16-31(56)32(57)17-29(27)37(26-1-3-28(55)4-2-26)38(30)46(67)71-21-25-6-8-50(23-54,36(59)14-25)10-12-69-48-44(65)42(63)40(61)34(19-52)73-48/h1-4,9-12,15-17,22-25,33-44,47-48,51-52,55-65H,5-8,13-14,18-21H2/b11-9-,12-10-/t24-,25-,33+,34+,35-,36-,37+,38+,39+,40+,41-,42-,43+,44+,47+,48+,49+,50+/m0/s1
InChIKeyWJXUWXFVYVROPE-FEXGQHPCSA-N
Deep SMILEScould not be computed
Murcko FrameworkO(CC1=Cc2ccccc2C(c3ccccc3)C1COCC4CCCCC4)CC5CCCCC5

Organism taxonomy


DomainKingdomPhylumFamilyGenusSpeciesLink to taxonomyLink to Wikidata
 Eukaryota  Archaeplastida  Streptophyta  Annonaceae  Cananga  Cananga odorata Wikidata logo
Ref:
Wikidata logo

Chemical ontology


PathwaySuperclassClass
Shikimates and PhenylpropanoidsLignansDibenzylbutane lignans

Molecular Properties

Total atom number135
Heavy atom number73
Bond count79
Number of carbons50
Minimal number of rings7
Maximal number of rings8

Molecular Descriptors

NP-likeness score 0.99
Alogp-1.78
Alogp23.16
Apol 147.7872
Bpol 83.1068
EccentricConnectivityIndexDescriptor 3624
FmfDescriptor 0.7123
Fsp3 0.56
FragmentComplexityDescriptor 14625.23
PetitjeanNumber 0.4839
LipinskiRuleOf5Failures 4
WienerPathNumber30970
Xlogp 1.695
ZagrebIndex 390
TopoPSA 386.65