Q105136413

[object Object]
Name2-(2-hydroxypropan-2-yl)-9-{[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-2h,3h-furo[3,2-g]chromen-7-one
WikidataQ105136413
Mol. formulaC20H24O10
CAS registry number-
Mol. weight424.3993

Representations

Temporary LOTUS idLTS0043336
Name2-(2-hydroxypropan-2-yl)-9-{[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-2h,3h-furo[3,2-g]chromen-7-one
Canonical SMILESCC(C)(O)C1Cc2cc3ccc(=O)oc3c(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c2O1
2D SMILESCC(C)(O)C1Cc2cc3ccc(=O)oc3c(OC3OC(CO)C(O)C(O)C3O)c2O1
IUPAC name2-(2-hydroxypropan-2-yl)-9-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-2H,3H,7H-furo[3,2-g]chromen-7-one
InChIInChI=1S/C20H24O10/c1-20(2,26)11-6-9-5-8-3-4-12(22)29-16(8)18(17(9)28-11)30-19-15(25)14(24)13(23)10(7-21)27-19/h3-5,10-11,13-15,19,21,23-26H,6-7H2,1-2H3/t10-,11?,13-,14+,15-,19+/m1/s1
InChIKeyJWWFVRMFYKPZNE-RINUOYIASA-N
Deep SMILEScould not be computed
Murcko FrameworkO1c2cc3OCCc3cc2C=CC1

Organism taxonomy


DomainKingdomPhylumFamilyGenusSpeciesLink to taxonomyLink to Wikidata
 Eukaryota  Archaeplastida  Streptophyta  Rutaceae  Atalantia  Atalantia racemosa Wikidata logo
Ref:
Wikidata logo

DomainKingdomPhylumFamilyGenusSpeciesLink to taxonomyLink to Wikidata
 Eukaryota  Archaeplastida  Streptophyta  Apiaceae  Peucedanum  Peucedanum praeruptorum Wikidata logo
Ref:
Wikidata logo

DomainKingdomPhylumFamilyGenusSpeciesLink to taxonomyLink to Wikidata
 Eukaryota  Archaeplastida  Streptophyta  Apiaceae  Peucedanum  Peucedanum praeruptorum Wikidata logo
Ref:
Wikidata logo

DomainKingdomPhylumFamilyGenusSpeciesLink to taxonomyLink to Wikidata
 Eukaryota  Archaeplastida  Streptophyta  Rutaceae  Atalantia  Atalantia racemosa Wikidata logo
Ref:
Wikidata logo

DomainKingdomPhylumFamilyGenusSpeciesLink to taxonomyLink to Wikidata
 Eukaryota  Archaeplastida  Streptophyta  Apiaceae  Seseli  Seseli grandivittatum Wikidata logo
Ref:
Wikidata logo

Chemical ontology


PathwaySuperclassClass
Shikimates and PhenylpropanoidsCoumarinsFurocoumarins

Molecular Properties

Total atom number54
Heavy atom number30
Bond count33
Number of carbons20
Minimal number of rings4
Maximal number of rings7

Molecular Descriptors

NP-likeness score 1.34
Alogp0.13
Alogp20.02
Apol 59.223
Bpol 34.859
EccentricConnectivityIndexDescriptor 569
FmfDescriptor 0.6667
Fsp3 0.55
FragmentComplexityDescriptor 2379.1
PetitjeanNumber 0.4545
LipinskiRuleOf5Failures 0
WienerPathNumber2251
Xlogp 0.636
ZagrebIndex 168
TopoPSA 159.05