Q104397650

[object Object]
Name(3as,4r,4as,5r,7s,7as,8s,9r,9ar)-4,5,9-trihydroxy-4a,8-dimethyl-3-methylidene-2-oxo-octahydro-3ah-azuleno[6,5-b]furan-7-yl (2z)-2-methylbut-2-enoate
WikidataQ104397650
Mol. formulaC20H28O7
CAS registry number-
Mol. weight380.4329

Representations

Temporary LOTUS idLTS0151919
Name(3as,4r,4as,5r,7s,7as,8s,9r,9ar)-4,5,9-trihydroxy-4a,8-dimethyl-3-methylidene-2-oxo-octahydro-3ah-azuleno[6,5-b]furan-7-yl (2z)-2-methylbut-2-enoate
Canonical SMILESC=C1C(=O)O[C@@H]2[C@@H]1[C@@H](O)[C@@]1(C)[C@@H]([C@@H](OC(=O)/C(C)=C\C)C[C@H]1O)[C@H](C)[C@H]2O
2D SMILESC=C1C(=O)OC2C(O)C(C)C3C(OC(=O)C(C)=CC)CC(O)C3(C)C(O)C12
IUPAC name(3aS,4R,4aS,5R,7S,7aS,8S,9R,9aR)-4,5,9-trihydroxy-4a,8-dimethyl-3-methylidene-2-oxo-dodecahydroazuleno[6,5-b]furan-7-yl (2Z)-2-methylbut-2-enoate
InChIInChI=1S/C20H28O7/c1-6-8(2)18(24)26-11-7-12(21)20(5)14(11)10(4)15(22)16-13(17(20)23)9(3)19(25)27-16/h6,10-17,21-23H,3,7H2,1-2,4-5H3/b8-6-/t10-,11-,12+,13+,14+,15+,16+,17+,20+/m0/s1
InChIKeyMPPUQBHRJQOHGA-KXIHVOMESA-N
Deep SMILEScould not be computed
Murcko FrameworkO1CCC2CC3CCCC3CCC12

Organism taxonomy


DomainKingdomPhylumFamilyGenusSpeciesLink to taxonomyLink to Wikidata
 Eukaryota  Archaeplastida  Streptophyta  Asteraceae  Gaillardia  Gaillardia pulchella Wikidata logo
Ref:
Wikidata logo

DomainKingdomPhylumFamilyGenusSpeciesLink to taxonomyLink to Wikidata
 Eukaryota  Archaeplastida  Streptophyta  Asteraceae  Gaillardia  Gaillardia aristata Wikidata logo
Ref:
Wikidata logo

DomainKingdomPhylumFamilyGenusSpeciesLink to taxonomyLink to Wikidata
 Eukaryota  Archaeplastida  Streptophyta  Asteraceae  Gaillardia  Gaillardia pulchella Wikidata logo
Ref:
Wikidata logo

Chemical ontology


PathwaySuperclassClass
TerpenoidsSesquiterpenoidsPseudoguaiane sesquiterpenoids

Molecular Properties

Total atom number55
Heavy atom number27
Bond count29
Number of carbons20
Minimal number of rings3
Maximal number of rings6

Molecular Descriptors

NP-likeness score 0.97
Alogp1.1
Alogp21.2
Apol 59.4842
Bpol 36.3578
EccentricConnectivityIndexDescriptor 501
FmfDescriptor 0.4815
Fsp3 0.7
FragmentComplexityDescriptor 2547.07
PetitjeanNumber 0.5
LipinskiRuleOf5Failures 0
WienerPathNumber1605
Xlogp 0.742
ZagrebIndex 150
TopoPSA 113.29