Q104388397

[object Object]
Name(1s,4as,7s,7as)-4a-hydroxy-7-methyl-1-{[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1h,5h,6h,7ah-cyclopenta[c]pyran-7-yl acetate
WikidataQ104388397
Mol. formulaC17H26O10
CAS registry number-
Mol. weight390.383

Representations

Temporary LOTUS idLTS0237487
Name(1s,4as,7s,7as)-4a-hydroxy-7-methyl-1-{[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1h,5h,6h,7ah-cyclopenta[c]pyran-7-yl acetate
Canonical SMILESCC(=O)O[C@@]1(C)CC[C@]2(O)C=CO[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@@H]21
2D SMILESCC(=O)OC1(C)CCC2(O)C=COC(OC3OC(CO)C(O)C(O)C3O)C21
IUPAC name(1S,4aS,7S,7aS)-4a-hydroxy-7-methyl-1-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1H,4aH,5H,6H,7H,7aH-cyclopenta[c]pyran-7-yl acetate
InChIInChI=1S/C17H26O10/c1-8(19)27-16(2)3-4-17(23)5-6-24-15(13(16)17)26-14-12(22)11(21)10(20)9(7-18)25-14/h5-6,9-15,18,20-23H,3-4,7H2,1-2H3/t9-,10-,11+,12-,13-,14+,15+,16+,17+/m1/s1
InChIKeyBZSUBLJAJWNODC-JKWMHSRGSA-N
Deep SMILEScould not be computed
Murcko FrameworkO1C=CC2CCCC2C1

Organism taxonomy


DomainKingdomPhylumFamilyGenusSpeciesLink to taxonomyLink to Wikidata
 Eukaryota  Archaeplastida  Streptophyta  Lamiaceae  Ajuga  Ajuga decumbens Wikidata logo
Ref:
Wikidata logo

DomainKingdomPhylumFamilyGenusSpeciesLink to taxonomyLink to Wikidata
 Eukaryota  Archaeplastida  Streptophyta  Lamiaceae  Ajuga  Ajuga postii Wikidata logo
Ref:
Wikidata logo

DomainKingdomPhylumFamilyGenusSpeciesLink to taxonomyLink to Wikidata
 Eukaryota  Archaeplastida  Streptophyta  Lamiaceae  Ajuga  Ajuga reptans Wikidata logo
Ref:
Wikidata logo

DomainKingdomPhylumFamilyGenusSpeciesLink to taxonomyLink to Wikidata
 Eukaryota  Archaeplastida  Streptophyta  Lamiaceae  Ajuga  Ajuga reptans Wikidata logo
Ref:
Wikidata logo

KingdomPhylumFamilyGenusSpeciesLink to taxonomy
 Plantae  Tracheophyta  Lamiaceae  Stachys  Stachys officinalis 
Ref:

DomainKingdomPhylumFamilyGenusSpeciesLink to taxonomyLink to Wikidata
 Eukaryota  Archaeplastida  Streptophyta  Lamiaceae  Leonurus  Leonurus turkestanicus Wikidata logo
Ref:
Wikidata logo

DomainKingdomPhylumFamilyGenusSpeciesLink to taxonomyLink to Wikidata
 Eukaryota  Archaeplastida  Streptophyta  Lamiaceae  Ajuga  Ajuga relicta Wikidata logo
Ref:
Wikidata logo

DomainKingdomPhylumFamilyGenusSpeciesLink to taxonomyLink to Wikidata
 Eukaryota  Archaeplastida  Streptophyta  Lamiaceae  Betonica  Betonica macrantha Wikidata logo
Ref:
Wikidata logo

DomainKingdomPhylumFamilyGenusSpeciesLink to taxonomyLink to Wikidata
 Eukaryota  Archaeplastida  Streptophyta  Lamiaceae  Ajuga  Ajuga ciliata Wikidata logo
 Eukaryota  Archaeplastida  Streptophyta  Lamiaceae  Ajuga  Ajuga decumbens Wikidata logo
 Eukaryota  Archaeplastida  Streptophyta  Lamiaceae  Ajuga  Ajuga incisa Wikidata logo
Ref:
Wikidata logo

DomainKingdomPhylumFamilyGenusSpeciesLink to taxonomyLink to Wikidata
 Eukaryota  Archaeplastida  Streptophyta  Lamiaceae  Clerodendrum  Clerodendrum thomsoniae Wikidata logo
Ref:
Wikidata logo

DomainKingdomPhylumFamilyGenusSpeciesLink to taxonomyLink to Wikidata
 Eukaryota  Archaeplastida  Streptophyta  Lamiaceae  Ajuga  Ajuga decumbens Wikidata logo
Ref:
Wikidata logo

Chemical ontology


PathwaySuperclassClass
TerpenoidsMonoterpenoidsIridoids monoterpenoids

Molecular Properties

Total atom number53
Heavy atom number27
Bond count29
Number of carbons17
Minimal number of rings3
Maximal number of rings4

Molecular Descriptors

NP-likeness score 1.53
Alogp-2.62
Alogp26.85
Apol 55.2766
Bpol 37.0454
EccentricConnectivityIndexDescriptor 493
FmfDescriptor 0.5926
Fsp3 0.8235
FragmentComplexityDescriptor 2323.1
PetitjeanNumber 0.4545
LipinskiRuleOf5Failures 0
WienerPathNumber1711
Xlogp -0.74
ZagrebIndex 148
TopoPSA 155.14