Q105127910

[object Object]
Name5-hydroxy-3,5-dimethyl-8-methylidene-7-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-octahydro-3h-azuleno[6,5-b]furan-2-one
WikidataQ105127910
Mol. formulaC21H32O9
CAS registry number-
Mol. weight428.4742

Representations

Temporary LOTUS idLTS0200508
Name5-hydroxy-3,5-dimethyl-8-methylidene-7-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-octahydro-3h-azuleno[6,5-b]furan-2-one
Canonical SMILESC=C1CC2OC(=O)C(C)C2CC2C1C(OC1OC(CO)C(O)C(O)C1O)CC2(C)O
2D SMILESC=C1CC2OC(=O)C(C)C2CC2C1C(OC1OC(CO)C(O)C(O)C1O)CC2(C)O
IUPAC name5-hydroxy-3,5-dimethyl-8-methylidene-7-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-dodecahydroazuleno[6,5-b]furan-2-one
InChIInChI=1S/C21H32O9/c1-8-4-12-10(9(2)19(26)28-12)5-11-15(8)13(6-21(11,3)27)29-20-18(25)17(24)16(23)14(7-22)30-20/h9-18,20,22-25,27H,1,4-7H2,2-3H3
InChIKeyJHDVDBZEMZSTEO-UHFFFAOYSA-N
Deep SMILEScould not be computed
Murcko FrameworkO1CCC2CC3CCCC3CCC12

Organism taxonomy


DomainKingdomPhylumFamilyGenusSpeciesLink to taxonomyLink to Wikidata
 Eukaryota  Archaeplastida  Streptophyta  Asteraceae  Arnica  Arnica mollis Wikidata logo
Ref:
Wikidata logo

Chemical ontology


PathwaySuperclassClass
TerpenoidsSesquiterpenoidsGuaiane sesquiterpenoids

Molecular Properties

Total atom number62
Heavy atom number30
Bond count33
Number of carbons21
Minimal number of rings4
Maximal number of rings7

Molecular Descriptors

NP-likeness score 1.35
Alogp-0.86
Alogp20.74
Apol 65.5154
Bpol 41.6886
EccentricConnectivityIndexDescriptor 643
FmfDescriptor 0.6667
Fsp3 0.8571
FragmentComplexityDescriptor 3355.09
PetitjeanNumber 0.4615
LipinskiRuleOf5Failures 0
WienerPathNumber2284
Xlogp -0.549
ZagrebIndex 170
TopoPSA 145.91