Q105015028

[object Object]
Name(3s)-5-{[(2r,3s,4r,5r,6r)-4,5-dihydroxy-6-{[(2e)-3-phenylprop-2-en-1-yl]oxy}-3-{[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]methoxy}-3-hydroxy-3-methyl-5-oxopentanoic acid
WikidataQ105015028
Mol. formulaC27H38O15
CAS registry number-
Mol. weight602.5827

Representations

Temporary LOTUS idLTS0089677
Name(3s)-5-{[(2r,3s,4r,5r,6r)-4,5-dihydroxy-6-{[(2e)-3-phenylprop-2-en-1-yl]oxy}-3-{[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]methoxy}-3-hydroxy-3-methyl-5-oxopentanoic acid
Canonical SMILESC[C@](O)(CC(=O)O)CC(=O)OC[C@H]1O[C@@H](OC/C=C/c2ccccc2)[C@H](O)[C@@H](O)[C@@H]1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O
2D SMILESCC(O)(CC(=O)O)CC(=O)OCC1OC(OCC=Cc2ccccc2)C(O)C(O)C1OC1OC(CO)C(O)C(O)C1O
IUPAC name(3S)-5-{[(2R,3S,4R,5R,6R)-4,5-dihydroxy-6-{[(2E)-3-phenylprop-2-en-1-yl]oxy}-3-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]methoxy}-3-hydroxy-3-methyl-5-oxopentanoic acid
InChIInChI=1S/C27H38O15/c1-27(37,10-17(29)30)11-18(31)39-13-16-24(42-26-22(35)20(33)19(32)15(12-28)40-26)21(34)23(36)25(41-16)38-9-5-8-14-6-3-2-4-7-14/h2-8,15-16,19-26,28,32-37H,9-13H2,1H3,(H,29,30)/b8-5+/t15-,16-,19-,20+,21-,22-,23-,24-,25-,26+,27+/m1/s1
InChIKeyGPOFKRODKLWYCU-GSKCIDPISA-N
Deep SMILEScould not be computed
Murcko Frameworkc1ccccc1

Organism taxonomy


DomainKingdomPhylumFamilyGenusSpeciesLink to taxonomyLink to Wikidata
 Eukaryota  Archaeplastida  Streptophyta  Piperaceae  Piper  Piper retrofractum Wikidata logo
Ref:
Wikidata logo

Chemical ontology


PathwaySuperclassClass
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Molecular Properties

Total atom number80
Heavy atom number42
Bond count44
Number of carbons27
Minimal number of rings3
Maximal number of rings3

Molecular Descriptors

NP-likeness score 2.06
Alogp-1.91
Alogp23.64
Apol 84.8881
Bpol 53.0379
EccentricConnectivityIndexDescriptor 1216
FmfDescriptor 0.5476
Fsp3 0.6296
FragmentComplexityDescriptor 5002.15
PetitjeanNumber 0.5
LipinskiRuleOf5Failures 4
WienerPathNumber6639
Xlogp -1.406
ZagrebIndex 212
TopoPSA 242.13