Q105283201

[object Object]
Name2-[4-(3-hydroxyprop-1-en-1-yl)-2,6-dimethoxyphenoxy]-6-{[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]methyl}oxane-3,4,5-triol
WikidataQ105283201
Mol. formulaC23H34O13
CAS registry number-
Mol. weight518.5092

Representations

Temporary LOTUS idLTS0172702
Name2-[4-(3-hydroxyprop-1-en-1-yl)-2,6-dimethoxyphenoxy]-6-{[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]methyl}oxane-3,4,5-triol
Canonical SMILESCOc1cc(C=CCO)cc(OC)c1OC1OC(COC2OC(C)C(O)C(O)C2O)C(O)C(O)C1O
2D SMILESCOc1cc(C=CCO)cc(OC)c1OC1OC(COC2OC(C)C(O)C(O)C2O)C(O)C(O)C1O
IUPAC name2-[4-(3-hydroxyprop-1-en-1-yl)-2,6-dimethoxyphenoxy]-6-{[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]methyl}oxane-3,4,5-triol
InChIInChI=1S/C23H34O13/c1-10-15(25)17(27)19(29)22(34-10)33-9-14-16(26)18(28)20(30)23(35-14)36-21-12(31-2)7-11(5-4-6-24)8-13(21)32-3/h4-5,7-8,10,14-20,22-30H,6,9H2,1-3H3
InChIKeyVBEPBHLFGZQHJK-UHFFFAOYSA-N
Deep SMILEScould not be computed
Murcko Frameworkc1ccccc1

Organism taxonomy


DomainKingdomPhylumFamilyGenusSpeciesLink to taxonomyLink to Wikidata
 Eukaryota  Archaeplastida  Streptophyta  Ranunculaceae  Clematis  Clematis hexapetala Wikidata logo
Ref:
Wikidata logo

Chemical ontology


PathwaySuperclassClass
Shikimates and Phenylpropanoids|TerpenoidsPhenylpropanoids (C6-C3)|MonoterpenoidsCinnamic acids and derivatives|Menthane monoterpenoids

Molecular Properties

Total atom number70
Heavy atom number36
Bond count38
Number of carbons23
Minimal number of rings3
Maximal number of rings3

Molecular Descriptors

NP-likeness score 1
Alogp-1.37
Alogp21.88
Apol 73.577
Bpol 48.665
EccentricConnectivityIndexDescriptor 1010
FmfDescriptor 0.5833
Fsp3 0.6522
FragmentComplexityDescriptor 3924.13
PetitjeanNumber 0.5
LipinskiRuleOf5Failures 2
WienerPathNumber4254
Xlogp -1.171
ZagrebIndex 184
TopoPSA 196.99