Q104394972

[object Object]
Name(1r,4r,5r,7r,8r,11r,13s,16s,17s,18s,19r)-4,5,7,8,16,17-hexahydroxy-14,18-dimethyl-6-methylidene-3,10-dioxapentacyclo[9.8.0.0¹,⁷.0⁴,¹⁹.0¹³,¹⁸]nonadec-14-en-9-one
WikidataQ104394972
Mol. formulaC20H26O9
CAS registry number-
Mol. weight410.4158

Representations

Temporary LOTUS idLTS0273283
Name(1r,4r,5r,7r,8r,11r,13s,16s,17s,18s,19r)-4,5,7,8,16,17-hexahydroxy-14,18-dimethyl-6-methylidene-3,10-dioxapentacyclo[9.8.0.0¹,⁷.0⁴,¹⁹.0¹³,¹⁸]nonadec-14-en-9-one
Canonical SMILESC=C1[C@@H](O)[C@]2(O)OC[C@@]34[C@@H](C[C@H]5C(C)=C[C@H](O)[C@@H](O)[C@]5(C)[C@@H]23)OC(=O)[C@H](O)[C@@]14O
2D SMILESC=C1C(O)C2(O)OCC34C(CC5C(C)=CC(O)C(O)C5(C)C23)OC(=O)C(O)C14O
IUPAC name(1R,4R,5R,7R,8R,11R,13S,16S,17S,18S,19R)-4,5,7,8,16,17-hexahydroxy-14,18-dimethyl-6-methylidene-3,10-dioxapentacyclo[9.8.0.0¹,⁷.0⁴,¹⁹.0¹³,¹⁸]nonadec-14-en-9-one
InChIInChI=1S/C20H26O9/c1-7-4-10(21)13(23)17(3)9(7)5-11-18-6-28-20(27,16(17)18)12(22)8(2)19(18,26)14(24)15(25)29-11/h4,9-14,16,21-24,26-27H,2,5-6H2,1,3H3/t9-,10-,11+,12+,13+,14-,16+,17+,18+,19-,20-/m0/s1
InChIKeyQPHFGJSVJHRLFM-KKSWBDSZSA-N
Deep SMILEScould not be computed
Murcko FrameworkO1CCC2CCC3OCC42C1CC5C=CCCC5C34

Organism taxonomy


DomainKingdomPhylumFamilyGenusSpeciesLink to taxonomyLink to Wikidata
 Eukaryota  Archaeplastida  Streptophyta  Simaroubaceae  Eurycoma  Eurycoma longifolia Wikidata logo
Ref:
Wikidata logo

DomainKingdomPhylumFamilyGenusSpeciesLink to taxonomyLink to Wikidata
 Eukaryota  Archaeplastida  Streptophyta  Simaroubaceae  Eurycoma  Eurycoma longifolia Wikidata logo
Ref:
Wikidata logo

DomainKingdomPhylumFamilyGenusSpeciesLink to taxonomyLink to Wikidata
 Eukaryota  Archaeplastida  Streptophyta  Simaroubaceae  Eurycoma  Eurycoma longifolia Wikidata logo
Ref:
Wikidata logo

DomainKingdomPhylumFamilyGenusSpeciesLink to taxonomyLink to Wikidata
 Eukaryota  Archaeplastida  Streptophyta  Simaroubaceae  Eurycoma  Eurycoma longifolia Wikidata logo
Ref:
Wikidata logo

DomainKingdomPhylumFamilyGenusSpeciesLink to taxonomyLink to Wikidata
 Eukaryota  Archaeplastida  Streptophyta  Simaroubaceae  Eurycoma  Eurycoma longifolia Wikidata logo
Ref:
Wikidata logo

DomainKingdomPhylumFamilyGenusSpeciesLink to taxonomyLink to Wikidata
 Eukaryota  Archaeplastida  Streptophyta  Simaroubaceae  Eurycoma  Eurycoma longifolia Wikidata logo
Ref:
Wikidata logo

DomainKingdomPhylumFamilyGenusSpeciesLink to taxonomyLink to Wikidata
 Eukaryota  Archaeplastida  Streptophyta  Simaroubaceae  Eurycoma  Eurycoma longifolia Wikidata logo
Ref:
Wikidata logo

DomainKingdomPhylumFamilyGenusSpeciesLink to taxonomyLink to Wikidata
 Eukaryota  Archaeplastida  Streptophyta  Simaroubaceae  Eurycoma  Eurycoma longifolia Wikidata logo
Ref:
Wikidata logo

Chemical ontology


PathwaySuperclassClass
TerpenoidsTriterpenoidsQuassinoids

Molecular Properties

Total atom number55
Heavy atom number29
Bond count33
Number of carbons20
Minimal number of rings5
Maximal number of rings21

Molecular Descriptors

NP-likeness score 1.23
Alogp-1.93
Alogp23.72
Apol 59.7546
Bpol 33.2134
EccentricConnectivityIndexDescriptor 437
FmfDescriptor 0.6552
Fsp3 0.75
FragmentComplexityDescriptor 2669.09
PetitjeanNumber 0.4444
LipinskiRuleOf5Failures 1
WienerPathNumber1609
Xlogp -1.275
ZagrebIndex 184
TopoPSA 156.91