Q104993818

[object Object]
Name(3ar,4r,9as,9br)-6,9-dimethyl-3-methylidene-2-oxo-3ah,4h,5h,7h,9ah,9bh-azuleno[4,5-b]furan-4-yl (2e)-2-({[(3s)-3,4-dihydroxy-2-methylidenebutanoyl]oxy}methyl)-4-hydroxybut-2-enoate
WikidataQ104993818
Mol. formulaC25H30O9
CAS registry number-
Mol. weight474.5013

Representations

Temporary LOTUS idLTS0069931
Name(3ar,4r,9as,9br)-6,9-dimethyl-3-methylidene-2-oxo-3ah,4h,5h,7h,9ah,9bh-azuleno[4,5-b]furan-4-yl (2e)-2-({[(3s)-3,4-dihydroxy-2-methylidenebutanoyl]oxy}methyl)-4-hydroxybut-2-enoate
Canonical SMILESC=C(C(=O)OC/C(=C\CO)C(=O)O[C@@H]1CC(C)=C2CC=C(C)[C@@H]2[C@H]2OC(=O)C(=C)[C@H]12)[C@H](O)CO
2D SMILESC=C(C(=O)OCC(=CCO)C(=O)OC1CC(C)=C2CC=C(C)C2C2OC(=O)C(=C)C12)C(O)CO
IUPAC name(3aR,4R,9aS,9bR)-6,9-dimethyl-3-methylidene-2-oxo-2H,3H,3aH,4H,5H,7H,9aH,9bH-azuleno[4,5-b]furan-4-yl (2E)-2-({[(3S)-3,4-dihydroxy-2-methylidenebutanoyl]oxy}methyl)-4-hydroxybut-2-enoate
InChIInChI=1S/C25H30O9/c1-12-5-6-17-13(2)9-19(21-15(4)24(30)34-22(21)20(12)17)33-25(31)16(7-8-26)11-32-23(29)14(3)18(28)10-27/h5,7,18-22,26-28H,3-4,6,8-11H2,1-2H3/b16-7+/t18-,19-,20+,21-,22-/m1/s1
InChIKeyFDUPGPLBNSVHFU-XYOWXUKJSA-N
Deep SMILEScould not be computed
Murcko FrameworkO1CCC2CCC=C3CC=CC3C12

Organism taxonomy


DomainKingdomPhylumFamilyGenusSpeciesLink to taxonomyLink to Wikidata
 Eukaryota  Archaeplastida  Streptophyta  Asteraceae  Cronquistia  Cronquistia pringlei Wikidata logo
Ref:
Wikidata logo

Chemical ontology


PathwaySuperclassClass
TerpenoidsSesquiterpenoidsGuaiane sesquiterpenoids

Molecular Properties

Total atom number64
Heavy atom number34
Bond count36
Number of carbons25
Minimal number of rings3
Maximal number of rings6

Molecular Descriptors

NP-likeness score 0.96
Alogp1.8
Alogp23.25
Apol 71.2218
Bpol 41.4182
EccentricConnectivityIndexDescriptor 843
FmfDescriptor 0.3824
Fsp3 0.48
FragmentComplexityDescriptor 3234.09
PetitjeanNumber 0.4667
LipinskiRuleOf5Failures 0
WienerPathNumber3490
Xlogp -0.317
ZagrebIndex 176
TopoPSA 139.59