Q105285651

[object Object]
NameMethyl (1s,4ar,6s,7r,7as)-4a,6,7-trihydroxy-7-methyl-1-{[(2r,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1h,5h,6h,7ah-cyclopenta[c]pyran-4-carboxylate
WikidataQ105285651
Mol. formulaC17H26O12
CAS registry number-
Mol. weight422.3818

Representations

Temporary LOTUS idLTS0216183
NameMethyl (1s,4ar,6s,7r,7as)-4a,6,7-trihydroxy-7-methyl-1-{[(2r,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1h,5h,6h,7ah-cyclopenta[c]pyran-4-carboxylate
Canonical SMILESCOC(=O)C1=CO[C@@H](O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H]2[C@]1(O)C[C@H](O)[C@]2(C)O
2D SMILESCOC(=O)C1=COC(OC2OC(CO)C(O)C(O)C2O)C2C1(O)CC(O)C2(C)O
IUPAC namemethyl (1S,4aR,6S,7R,7aS)-4a,6,7-trihydroxy-7-methyl-1-{[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1H,4aH,5H,6H,7H,7aH-cyclopenta[c]pyran-4-carboxylate
InChIInChI=1S/C17H26O12/c1-16(24)8(19)3-17(25)6(13(23)26-2)5-27-15(12(16)17)29-14-11(22)10(21)9(20)7(4-18)28-14/h5,7-12,14-15,18-22,24-25H,3-4H2,1-2H3/t7-,8+,9-,10+,11-,12-,14-,15+,16+,17+/m1/s1
InChIKeyVFYACENSDOLJGQ-UEIFGGBYSA-N
Deep SMILEScould not be computed
Murcko FrameworkO1C=CC2CCCC2C1

Organism taxonomy


DomainKingdomPhylumFamilyGenusSpeciesLink to taxonomyLink to Wikidata
 Eukaryota  Archaeplastida  Streptophyta  Lamiaceae  Phlomis  Phlomis regelii Wikidata logo
Ref:
Wikidata logo

DomainKingdomPhylumFamilyGenusSpeciesLink to taxonomyLink to Wikidata
 Eukaryota  Archaeplastida  Streptophyta  Verbenaceae  Duranta  Duranta erecta Wikidata logo
Ref:
Wikidata logo

DomainKingdomPhylumFamilyGenusSpeciesLink to taxonomyLink to Wikidata
 Eukaryota  Archaeplastida  Streptophyta  Bignoniaceae  Fridericia  Fridericia elegans Wikidata logo
Ref:
Wikidata logo

Chemical ontology


PathwaySuperclassClass
TerpenoidsMonoterpenoidsIridoids monoterpenoids

Molecular Properties

Total atom number55
Heavy atom number29
Bond count31
Number of carbons17
Minimal number of rings3
Maximal number of rings4

Molecular Descriptors

NP-likeness score 1.7
Alogp-4.27
Alogp218.25
Apol 56.8806
Bpol 37.0454
EccentricConnectivityIndexDescriptor 560
FmfDescriptor 0.5517
Fsp3 0.8235
FragmentComplexityDescriptor 2437.12
PetitjeanNumber 0.5
LipinskiRuleOf5Failures 2
WienerPathNumber2041
Xlogp -2.091
ZagrebIndex 160
TopoPSA 195.6