Q105385109

[object Object]
Name[(2r,3s,4s,5r,6r)-3,4,5-trihydroxy-6-{[(1s,2r,6r,7z,11z,13s)-13-methoxy-3-methylidene-4-oxo-5,14-dioxatricyclo[10.2.1.0²,⁶]pentadeca-7,11-dien-8-yl]methoxy}oxan-2-yl]methyl 2-(4-hydroxyphenyl)acetate
WikidataQ105385109
Mol. formulaC30H36O12
CAS registry number-
Mol. weight588.6008

Representations

Temporary LOTUS idLTS0119083
Name[(2r,3s,4s,5r,6r)-3,4,5-trihydroxy-6-{[(1s,2r,6r,7z,11z,13s)-13-methoxy-3-methylidene-4-oxo-5,14-dioxatricyclo[10.2.1.0²,⁶]pentadeca-7,11-dien-8-yl]methoxy}oxan-2-yl]methyl 2-(4-hydroxyphenyl)acetate
Canonical SMILESC=C1C(=O)O[C@@H]2/C=C(\CO[C@@H]3O[C@H](COC(=O)Cc4ccc(O)cc4)[C@@H](O)[C@H](O)[C@H]3O)CC/C=C3/C[C@H](O[C@@H]3OC)[C@@H]12
2D SMILESC=C1C(=O)OC2C=C(COC3OC(COC(=O)Cc4ccc(O)cc4)C(O)C(O)C3O)CCC=C3CC(OC3OC)C12
IUPAC name[(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-{[(1S,2R,6R,7Z,11Z,13S)-13-methoxy-3-methylidene-4-oxo-5,14-dioxatricyclo[10.2.1.0²,⁶]pentadeca-7,11-dien-8-yl]methoxy}oxan-2-yl]methyl 2-(4-hydroxyphenyl)acetate
InChIInChI=1S/C30H36O12/c1-15-24-20(40-28(15)36)10-17(4-3-5-18-12-21(24)41-29(18)37-2)13-39-30-27(35)26(34)25(33)22(42-30)14-38-23(32)11-16-6-8-19(31)9-7-16/h5-10,20-22,24-27,29-31,33-35H,1,3-4,11-14H2,2H3/b17-10-,18-5-/t20-,21+,22-,24+,25-,26+,27-,29+,30-/m1/s1
InChIKeyZWPBLILWVHAYBJ-OFLDCNQXSA-N
Deep SMILEScould not be computed
Murcko FrameworkO1CC2=CCCC=CC3OCCC3C1C2.c1ccccc1

Organism taxonomy


DomainKingdomPhylumFamilyGenusSpeciesLink to taxonomyLink to Wikidata
 Eukaryota  Archaeplastida  Streptophyta  Asteraceae  Sonchus  Sonchus asper Wikidata logo
 Eukaryota  Archaeplastida  Streptophyta  Asteraceae  Sonchus  Sonchus oleraceus Wikidata logo

Chemical ontology


PathwaySuperclassClass
TerpenoidsSesquiterpenoidsGermacrane sesquiterpenoids

Molecular Properties

Total atom number78
Heavy atom number42
Bond count46
Number of carbons30
Minimal number of rings5
Maximal number of rings8

Molecular Descriptors

NP-likeness score 0.98
Alogp1.51
Alogp22.28
Apol 86.4285
Bpol 52.7675
EccentricConnectivityIndexDescriptor 1468
FmfDescriptor 0.7857
Fsp3 0.5333
FragmentComplexityDescriptor 5002.12
PetitjeanNumber 0.4762
LipinskiRuleOf5Failures 2
WienerPathNumber6783
Xlogp 0.332
ZagrebIndex 224
TopoPSA 170.44