Q27103525

[object Object]
NameDigitalin
WikidataQ27103525
Mol. formulaC36H56O14
CAS registry number-
Mol. weight712.8228

Representations

Temporary LOTUS idLTS0139784
NameDigitalin
Canonical SMILESCO[C@H]1[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](C)O[C@@H](O[C@H]2CC[C@]3(C)[C@H]4CC[C@]5(C)[C@@H](C6=CC(=O)OC6)[C@@H](O)C[C@]5(O)[C@@H]4CC[C@@H]3C2)[C@@H]1O
2D SMILESCOC1C(O)C(OC2CCC3(C)C(CCC4C3CCC3(C)C(C5=CC(=O)OC5)C(O)CC43O)C2)OC(C)C1OC1OC(CO)C(O)C(O)C1O
IUPAC name4-[(1R,2S,3aS,3bR,5aR,7S,9aS,9bS,11aR)-2,3a-dihydroxy-7-{[(2R,3R,4R,5S,6R)-3-hydroxy-4-methoxy-6-methyl-5-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-9a,11a-dimethyl-hexadecahydro-1H-cyclopenta[a]phenanthren-1-yl]-2,5-dihydrofuran-2-one
InChIInChI=1S/C36H56O14/c1-16-30(50-32-28(42)27(41)26(40)23(14-37)49-32)31(45-4)29(43)33(47-16)48-19-7-9-34(2)18(12-19)5-6-21-20(34)8-10-35(3)25(17-11-24(39)46-15-17)22(38)13-36(21,35)44/h11,16,18-23,25-33,37-38,40-44H,5-10,12-15H2,1-4H3/t16-,18-,19+,20+,21-,22+,23-,25+,26-,27+,28-,29-,30+,31-,32+,33+,34+,35-,36+/m1/s1
InChIKeyCKNOLMVLQUPVMU-YMMLYESFSA-N
Deep SMILEScould not be computed
Murcko FrameworkO1CC=C(C1)C2CCC3C2CCC4C5CCCCC5CCC34

Organism taxonomy


DomainKingdomPhylumFamilyGenusSpeciesLink to taxonomyLink to Wikidata
 Eukaryota  Archaeplastida  Streptophyta  Plantaginaceae  Digitalis  Digitalis purpurea Wikidata logo
Ref:
Wikidata logo

DomainKingdomPhylumFamilyGenusSpeciesLink to taxonomyLink to Wikidata
 Eukaryota  Archaeplastida  Streptophyta  Plantaginaceae  Digitalis  Digitalis viridiflora Wikidata logo
 Eukaryota  Archaeplastida  Streptophyta  Plantaginaceae  Digitalis  Digitalis purpurea Wikidata logo
 Eukaryota  Archaeplastida  Streptophyta  Plantaginaceae  Digitalis  Digitalis parviflora Wikidata logo
Ref:
Wikidata logo

DomainKingdomPhylumFamilyGenusSpeciesLink to taxonomyLink to Wikidata
 Eukaryota  Archaeplastida  Streptophyta  Plantaginaceae  Digitalis  Digitalis purpurea Wikidata logo
Ref:
Wikidata logo

DomainKingdomPhylumFamilyGenusSpeciesLink to taxonomyLink to Wikidata
 Eukaryota  Archaeplastida  Streptophyta  Apocynaceae  Cryptostegia  Cryptostegia grandiflora Wikidata logo
Ref:
Wikidata logo

Chemical ontology


PathwaySuperclassClass
TerpenoidsSteroidsCardenolides

Molecular Properties

Total atom number106
Heavy atom number50
Bond count56
Number of carbons36
Minimal number of rings7
Maximal number of rings13

Molecular Descriptors

NP-likeness score 1.24
Alogp-0.11
Alogp20.01
Apol 111.9284
Bpol 73.6736
EccentricConnectivityIndexDescriptor 1954
FmfDescriptor 0.72
Fsp3 0.9167
FragmentComplexityDescriptor 10094.14
PetitjeanNumber 0.4783
LipinskiRuleOf5Failures 3
WienerPathNumber10513
Xlogp 0.803
ZagrebIndex 290
TopoPSA 214.06