Q105210449

[object Object]
NameMethyl (1r,3r,4s,5r)-3,4-bis({[(2e)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy})-1,5-dihydroxycyclohexane-1-carboxylate
WikidataQ105210449
Mol. formulaC26H26O12
CAS registry number-
Mol. weight530.4785

Representations

Temporary LOTUS idLTS0081453
NameMethyl (1r,3r,4s,5r)-3,4-bis({[(2e)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy})-1,5-dihydroxycyclohexane-1-carboxylate
Canonical SMILESCOC(=O)[C@@]1(O)C[C@@H](O)[C@H](OC(=O)/C=C/c2ccc(O)c(O)c2)[C@H](OC(=O)/C=C/c2ccc(O)c(O)c2)C1
2D SMILESCOC(=O)C1(O)CC(O)C(OC(=O)C=Cc2ccc(O)c(O)c2)C(OC(=O)C=Cc2ccc(O)c(O)c2)C1
IUPAC namemethyl (1R,3R,4S,5R)-3,4-bis({[(2E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy})-1,5-dihydroxycyclohexane-1-carboxylate
InChIInChI=1S/C26H26O12/c1-36-25(34)26(35)12-20(31)24(38-23(33)9-5-15-3-7-17(28)19(30)11-15)21(13-26)37-22(32)8-4-14-2-6-16(27)18(29)10-14/h2-11,20-21,24,27-31,35H,12-13H2,1H3/b8-4+,9-5+/t20-,21-,24+,26-/m1/s1
InChIKeyPKJBSZTYNDRXEQ-GMGOHGFSSA-N
Deep SMILEScould not be computed
Murcko FrameworkO(CC=Cc1ccccc1)C2CCCCC2OCC=Cc3ccccc3

Organism taxonomy


DomainKingdomPhylumFamilyGenusSpeciesLink to taxonomyLink to Wikidata
 Eukaryota  Archaeplastida  Streptophyta  Convolvulaceae  Ipomoea  Ipomoea pes-caprae Wikidata logo
Ref:
Wikidata logo

DomainKingdomPhylumFamilyGenusSpeciesLink to taxonomyLink to Wikidata
 Eukaryota  Archaeplastida  Streptophyta  Loganiaceae  Antonia  Antonia ovata Wikidata logo
Ref:
Wikidata logo

Chemical ontology


PathwaySuperclassClass
Shikimates and PhenylpropanoidsPhenylpropanoids (C6-C3)Cinnamic acids and derivatives

Molecular Properties

Total atom number64
Heavy atom number38
Bond count40
Number of carbons26
Minimal number of rings3
Maximal number of rings3

Molecular Descriptors

NP-likeness score 1.27
Alogp1.81
Alogp23.28
Apol 72.7206
Bpol 37.0454
EccentricConnectivityIndexDescriptor 1128
FmfDescriptor 0.6842
Fsp3 0.2692
FragmentComplexityDescriptor 2950.12
PetitjeanNumber 0.4737
LipinskiRuleOf5Failures 2
WienerPathNumber5204
Xlogp 1.908
ZagrebIndex 194
TopoPSA 200.28