Q27117395

[object Object]
NameCannogenin
WikidataQ27117395
Mol. formulaC23H32O5
CAS registry number-
Mol. weight388.4981

Representations

Temporary LOTUS idLTS0258221
NameCannogenin
Canonical SMILESC[C@]12CC[C@H]3[C@@H](CC[C@@H]4C[C@@H](O)CC[C@]34C=O)[C@@]1(O)CC[C@@H]2C1=CC(=O)OC1
2D SMILESCC12CCC3C(CCC4CC(O)CCC43C=O)C1(O)CCC2C1=CC(=O)OC1
IUPAC name(1R,3aS,3bR,5aR,7S,9aR,9bS,11aR)-3a,7-dihydroxy-11a-methyl-1-(5-oxo-2,5-dihydrofuran-3-yl)-hexadecahydro-1H-cyclopenta[a]phenanthrene-9a-carbaldehyde
InChIInChI=1S/C23H32O5/c1-21-7-5-18-19(3-2-15-11-16(25)4-8-22(15,18)13-24)23(21,27)9-6-17(21)14-10-20(26)28-12-14/h10,13,15-19,25,27H,2-9,11-12H2,1H3/t15-,16+,17-,18+,19-,21-,22-,23+/m1/s1
InChIKeyJNTNUSUPTSNMNJ-NNNAONFXSA-N
Deep SMILEScould not be computed
Murcko FrameworkO1CC=C(C1)C2CCC3C2CCC4C5CCCCC5CCC34

Organism taxonomy


DomainKingdomPhylumFamilyGenusSpeciesLink to taxonomyLink to Wikidata
 Eukaryota  Archaeplastida  Streptophyta  Apocynaceae  Apocynum  Apocynum cannabinum Wikidata logo
Ref:
Wikidata logo

Chemical ontology


PathwaySuperclassClass
TerpenoidsSteroidsCardenolides

Molecular Properties

Total atom number60
Heavy atom number28
Bond count32
Number of carbons23
Minimal number of rings5
Maximal number of rings11

Molecular Descriptors

NP-likeness score 1.24
Alogp2.54
Alogp26.47
Apol 65.8274
Bpol 38.8146
EccentricConnectivityIndexDescriptor 602
FmfDescriptor 0.7857
Fsp3 0.8261
FragmentComplexityDescriptor 3340.05
PetitjeanNumber 0.4615
LipinskiRuleOf5Failures 0
WienerPathNumber1789
Xlogp 2.238
ZagrebIndex 168
TopoPSA 83.83