Q105144771

[object Object]
Name(4r,4ar,6s,7r,7as)-6-{[(2s,3r,4s,5s,6r)-6-({[(2r,3r,4r)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy}methyl)-3,4,5-trihydroxyoxan-2-yl]oxy}-7-hydroxy-4,7-dimethyl-hexahydrocyclopenta[b]pyran-3-one
WikidataQ105144771
Mol. formulaC21H34O13
CAS registry number-
Mol. weight494.4877

Representations

Temporary LOTUS idLTS0180088
Name(4r,4ar,6s,7r,7as)-6-{[(2s,3r,4s,5s,6r)-6-({[(2r,3r,4r)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy}methyl)-3,4,5-trihydroxyoxan-2-yl]oxy}-7-hydroxy-4,7-dimethyl-hexahydrocyclopenta[b]pyran-3-one
Canonical SMILESC[C@H]1C(=O)CO[C@H]2[C@@H]1C[C@H](O[C@@H]1O[C@H](CO[C@@H]3OC[C@](O)(CO)[C@H]3O)[C@@H](O)[C@H](O)[C@H]1O)[C@@]2(C)O
2D SMILESCC1C(=O)COC2C1CC(OC1OC(COC3OCC(O)(CO)C3O)C(O)C(O)C1O)C2(C)O
IUPAC name(4R,4aR,6S,7R,7aS)-6-{[(2S,3R,4S,5S,6R)-6-({[(2R,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy}methyl)-3,4,5-trihydroxyoxan-2-yl]oxy}-7-hydroxy-4,7-dimethyl-octahydrocyclopenta[b]pyran-3-one
InChIInChI=1S/C21H34O13/c1-8-9-3-12(20(2,28)17(9)30-4-10(8)23)34-18-15(26)14(25)13(24)11(33-18)5-31-19-16(27)21(29,6-22)7-32-19/h8-9,11-19,22,24-29H,3-7H2,1-2H3/t8-,9-,11-,12+,13-,14+,15-,16+,17+,18+,19-,20-,21-/m1/s1
InChIKeyKQSPLYKGVKSJHQ-PCHLGBRCSA-N
Deep SMILEScould not be computed
Murcko FrameworkO1CCCC2CCCC12

Organism taxonomy


DomainKingdomPhylumFamilyGenusSpeciesLink to taxonomyLink to Wikidata
 Eukaryota  Archaeplastida  Streptophyta  Caprifoliaceae  Patrinia  Patrinia scabra Wikidata logo
 Eukaryota  Archaeplastida  Streptophyta  Apiaceae  Trinia  Trinia scabra Wikidata logo
Ref:
Wikidata logo

Chemical ontology


PathwaySuperclassClass
Terpenoids|Terpenoids|Monoterpenoids|Iridoids monoterpenoids

Molecular Properties

Total atom number68
Heavy atom number34
Bond count37
Number of carbons21
Minimal number of rings4
Maximal number of rings5

Molecular Descriptors

NP-likeness score 1.5
Alogp-3.61
Alogp213.04
Apol 70.057
Bpol 47.707
EccentricConnectivityIndexDescriptor 896
FmfDescriptor 0.6765
Fsp3 0.9524
FragmentComplexityDescriptor 3919.13
PetitjeanNumber 0.5
LipinskiRuleOf5Failures 2
WienerPathNumber3549
Xlogp -3.375
ZagrebIndex 190
TopoPSA 204.83