Q105348709

[object Object]
Name(1s)-2-methyl-1-[(2s,4z)-5-oxo-4-(2-{[(2r,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}ethylidene)oxolan-2-yl]prop-2-en-1-yl (2e)-3-(4-hydroxyphenyl)prop-2-enoate
WikidataQ105348709
Mol. formulaC25H30O11
CAS registry number-
Mol. weight506.5001

Representations

Temporary LOTUS idLTS0139132
Name(1s)-2-methyl-1-[(2s,4z)-5-oxo-4-(2-{[(2r,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}ethylidene)oxolan-2-yl]prop-2-en-1-yl (2e)-3-(4-hydroxyphenyl)prop-2-enoate
Canonical SMILESC=C(C)[C@H](OC(=O)/C=C/c1ccc(O)cc1)[C@@H]1C/C(=C/CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)C(=O)O1
2D SMILESC=C(C)C(OC(=O)C=Cc1ccc(O)cc1)C1CC(=CCOC2OC(CO)C(O)C(O)C2O)C(=O)O1
IUPAC name(1S)-2-methyl-1-[(2S,4Z)-5-oxo-4-(2-{[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}ethylidene)oxolan-2-yl]prop-2-en-1-yl (2E)-3-(4-hydroxyphenyl)prop-2-enoate
InChIInChI=1S/C25H30O11/c1-13(2)23(36-19(28)8-5-14-3-6-16(27)7-4-14)17-11-15(24(32)34-17)9-10-33-25-22(31)21(30)20(29)18(12-26)35-25/h3-9,17-18,20-23,25-27,29-31H,1,10-12H2,2H3/b8-5+,15-9-/t17-,18+,20+,21-,22+,23-,25+/m0/s1
InChIKeyYIAMHLDJJPJHOO-KESAMHMRSA-N
Deep SMILEScould not be computed
Murcko FrameworkO(CC=Cc1ccccc1)CC2OCCC2

Organism taxonomy


DomainKingdomPhylumFamilyGenusSpeciesLink to taxonomyLink to Wikidata
 Eukaryota  Archaeplastida  Streptophyta  Rosaceae  Spiraea  Spiraea prunifolia Wikidata logo
Ref:
Wikidata logo

DomainKingdomPhylumFamilyGenusSpeciesLink to taxonomyLink to Wikidata
 Eukaryota  Archaeplastida  Streptophyta  Rosaceae  Spiraea  Spiraea prunifolia Wikidata logo
Ref:
Wikidata logo

Chemical ontology


PathwaySuperclassClass
Shikimates and Phenylpropanoids|TerpenoidsPhenylpropanoids (C6-C3)|Cinnamic acids and derivatives|

Molecular Properties

Total atom number66
Heavy atom number36
Bond count38
Number of carbons25
Minimal number of rings3
Maximal number of rings3

Molecular Descriptors

NP-likeness score 0.99
Alogp1.14
Alogp21.31
Apol 72.8258
Bpol 42.3762
EccentricConnectivityIndexDescriptor 1151
FmfDescriptor 0.6944
Fsp3 0.44
FragmentComplexityDescriptor 3364.11
PetitjeanNumber 0.5
LipinskiRuleOf5Failures 1
WienerPathNumber4847
Xlogp 0.722
ZagrebIndex 182
TopoPSA 172.21