Q105284601

[object Object]
Name7-hydroxy-6-(2-{[(2r,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}ethyl)chromen-2-one
WikidataQ105284601
Mol. formulaC17H20O9
CAS registry number-
Mol. weight368.336

Representations

Temporary LOTUS idLTS0066900
Name7-hydroxy-6-(2-{[(2r,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}ethyl)chromen-2-one
Canonical SMILESO=c1ccc2cc(CCO[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c(O)cc2o1
2D SMILESO=c1ccc2cc(CCOC3OC(CO)C(O)C(O)C3O)c(O)cc2o1
IUPAC name7-hydroxy-6-(2-{[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}ethyl)-2H-chromen-2-one
InChIInChI=1S/C17H20O9/c18-7-12-14(21)15(22)16(23)17(26-12)24-4-3-8-5-9-1-2-13(20)25-11(9)6-10(8)19/h1-2,5-6,12,14-19,21-23H,3-4,7H2/t12-,14-,15+,16-,17-/m1/s1
InChIKeyVEHQNUUANSLPNH-USACIQFYSA-N
Deep SMILEScould not be computed
Murcko FrameworkO1c2ccccc2C=CC1

Organism taxonomy


DomainKingdomPhylumFamilyGenusSpeciesLink to taxonomyLink to Wikidata
 Eukaryota  Archaeplastida  Streptophyta  Rutaceae  Phellodendron  Phellodendron amurense Wikidata logo
Ref:
Wikidata logo

Chemical ontology


PathwaySuperclassClass
Shikimates and PhenylpropanoidsCoumarinsSimple coumarins

Molecular Properties

Total atom number46
Heavy atom number26
Bond count28
Number of carbons17
Minimal number of rings3
Maximal number of rings4

Molecular Descriptors

NP-likeness score 1
Alogp-0.13
Alogp20.02
Apol 50.4739
Bpol 28.5701
EccentricConnectivityIndexDescriptor 608
FmfDescriptor 0.7308
Fsp3 0.4706
FragmentComplexityDescriptor 1654.09
PetitjeanNumber 0.5
LipinskiRuleOf5Failures 0
WienerPathNumber1838
Xlogp 0.483
ZagrebIndex 136
TopoPSA 149.82