Natural Product: NPC214125

Natural Product ID:  NPC214125
Common Name:   n.a.
IUPAC Name:  
Synonyms:   N-Methylcytisine
Molecular Formula:   C12H16N2O
Standard InCHIKey:  CULUKMPMGVXCEI-VHSXEESVSA-N
Standard InCHI:  InChI=1S/C12H16N2O/c1-13-6-9-5-10(8-13)11-3-2-4-12(15)14(11)7-9/h2-4,9-10H,5-8H2,1H3/t9-,10+/m0/s1
Canonical SMILES:  CN1C[C@@H]2C[C@H](C1)c1n(C2)c(=O)ccc1
First Find Year:  
Max Developmental Stage:  
Synthetic Gene Cluster:   ;

  Species Source

Organism ID Organism Name Taxonomy Level Family SuperKingdom Isolation Part Collection Location Collection Time Reference
NPO19930 [clostridium] symbiosum Species Lachnospiraceae Bacteria UNPD*
NPO21108 Eria anomala Species Orchidaceae Eukaryota UNPD*
NPO13449 Syzygium polycephaloides Species Myrtaceae Eukaryota UNPD*
NPO3886 Leontice alberti Species Berberidaceae Eukaryota UNPD*
NPO19036 Esenbeckia leiocarpa Species Rutaceae Eukaryota UNPD*
NPO17560 Pancratium sickenbergeri Species Amaryllidaceae Eukaryota UNPD*
NPO19995 Baccharis neglecta Species Asteraceae Eukaryota UNPD*
NPO19667 Hypericum styphelioides Species Hypericaceae Eukaryota UNPD*
NPO17258 Rhinella marina Species Bufonidae Eukaryota UNPD*
NPO1059 Sphaeranthus bullatus Species Asteraceae Eukaryota UNPD*
NPO17334 Onopordum acanthium Species Asteraceae Eukaryota UNPD*
NPO21243 Siphonaria capensis Species Siphonariidae Eukaryota UNPD*
NPO28072 Theonella conica Species Theonellidae Eukaryota UNPD*
NPO19511 Dolabella californica Species Aplysiidae Eukaryota UNPD*
NPO12313 Haplophyllum obtusifolium Species Rutaceae Eukaryota UNPD*
NPO32603 blue cohosh Species NA NA Rhizomes PMID[10543898]
NPO20624 Simarouba glauca Species Simaroubaceae Eukaryota UNPD*
NPO5900 Sophorae tonkinensis radix et rhizome NA NA NA TCMSP*
NPO121 Fraxinus malacophylla Species Oleaceae Eukaryota UNPD*
NPO18668 Asimina parviflora Species Annonaceae Eukaryota UNPD*
NPO20598 Lythrum salicaria Species Lythraceae Eukaryota UNPD*
NPO21375 Euphorbia nematocypha Species Euphorbiaceae Eukaryota UNPD*
NPO12056 Chondrodendron tomentosum Species Menispermaceae Eukaryota UNPD*
NPO20680 Erythrina melanacantha Species Fabaceae Eukaryota UNPD*
NPO19231 Sophora flavescens Species Fabaceae Eukaryota UNPD*
NPO21038 Lemaireocereus longispinus Species Cactaceae Eukaryota UNPD*
NPO18176 Ephedra sinica Species Ephedraceae Eukaryota UNPD*
NPO20421 Aplophyllum alberti-regelii NA NA NA UNPD*
NPO21495 Abelia chinensis Species Caprifoliaceae Eukaryota UNPD*
NPO21631 Faramea salicifolia Species Rubiaceae Eukaryota UNPD*
NPO20879 Clerodendrum bungei Species Lamiaceae Eukaryota UNPD*
NPO19810 Myxococcus stipitatus Species Myxococcaceae Bacteria UNPD*
NPO3152 Morella rubra Species Myricaceae Eukaryota UNPD*
NPO18286 Lycogala epidendrum Species Enteridiidae Eukaryota UNPD*
NPO20843 Monsonia senegalensis Species Geraniaceae Eukaryota UNPD*
NPO20142 Embelia schimperi Species Primulaceae Eukaryota UNPD*
NPO14241 Planchonia grandis Species Asterolecaniidae Eukaryota UNPD*
NPO9968 Shigella dysenteriae Species Enterobacteriaceae Bacteria UNPD*
NPO20084 Atraphaxis spinosa Species Polygonaceae Eukaryota UNPD*
NPO4051 Tricholoma columbetta Species Tricholomataceae Eukaryota UNPD*
NPO11523 Erysimum leptophyllum Species Brassicaceae Eukaryota UNPD*
NPO16569 Gymnocalycium schickendantzii Species Cactaceae Eukaryota UNPD*
NPO17849 Centaurea maculosa Species Asteraceae Eukaryota UNPD*
NPO18473 Plathymenia reticulata Species Fabaceae Eukaryota UNPD*
NPO19912 Vellozia nanuzae Species Velloziaceae Eukaryota UNPD*
NPO16141 Piper regnellii Species Piperaceae Eukaryota UNPD*
NPO18866 Pteridium esculentum Species Dennstaedtiaceae Eukaryota UNPD*
NPO5903 Conus mus Species Conidae Eukaryota UNPD*
NPO22937 Vernonia fagifolia Species Asteraceae Eukaryota UNPD*
NPO21562 Diospyros assimilis Species Ebenaceae Eukaryota UNPD*
NPO28202 Helichrysum tenuifolium Species Asteraceae Eukaryota UNPD*
NPO27367 Latrunculia magnifica Species Latrunculiidae Eukaryota UNPD*
NPO20489 Epilobium hirsutum Species Onagraceae Eukaryota UNPD*
NPO22961 Cordia leucocephala Species Cordiaceae Eukaryota UNPD*
NPO21170 Embelia parviflora Species Primulaceae Eukaryota UNPD*
NPO18143 Dendronephthya griffini Species Nephtheidae Eukaryota UNPD*

  Biological Activity

Target ID Target Type Target Name Target Organism Activity Type Activity Relation Value Unit Reference
NPT2 Others Unspecified IC50 = 50 nM 7798968
NPT2 Others Unspecified IC50 = 417000 nM 7798968
NPT2 Others Unspecified Activity = 29 % 10543898
NPT2 Others Unspecified IC50 = 50 nM 10543898
NPT412 Protein Complex Neuronal acetylcholine receptor; alpha4/beta2 Rattus norvegicus IC50 = 112.2 nM 20493692

  Similar Natural Products in NPASS

Similarity level is defined by Tanimoto coefficient (Tc) between two molecules. Tc lies between [0, 1] where '1' indicates the highest similarity. What is Tanimoto coefficient

●  The left chart: Distribution of similarity level between NPC214125 and all remaining natural products in the NPASS database.
●  The right table: Most similar natural products (Tc>=0.56 or Top200).

Similarity Score Similarity Level Natural Product ID
1.0 High Similarity NPC320667
0.9857 High Similarity NPC63284
0.9315 High Similarity NPC86452
0.9315 High Similarity NPC244256
0.9067 High Similarity NPC267203
0.9067 High Similarity NPC77890
0.9067 High Similarity NPC132858
0.8734 High Similarity NPC135639
0.8734 High Similarity NPC78058
0.8734 High Similarity NPC234822
0.8734 High Similarity NPC143344
0.8734 High Similarity NPC61321
0.8101 Intermediate Similarity NPC127430
0.8101 Intermediate Similarity NPC120699
0.7625 Intermediate Similarity NPC308050
0.7619 Intermediate Similarity NPC207048
0.75 Intermediate Similarity NPC42477
0.72 Intermediate Similarity NPC206660
0.7195 Intermediate Similarity NPC25513
0.7033 Intermediate Similarity NPC145707
0.7024 Intermediate Similarity NPC268580
0.6757 Remote Similarity NPC385
0.6711 Remote Similarity NPC477459
0.6711 Remote Similarity NPC477461
0.6667 Remote Similarity NPC91036
0.6667 Remote Similarity NPC133923
0.6512 Remote Similarity NPC28529
0.6494 Remote Similarity NPC252684
0.6465 Remote Similarity NPC144714
0.6465 Remote Similarity NPC100810
0.6296 Remote Similarity NPC76869
0.6296 Remote Similarity NPC477460
0.6226 Remote Similarity NPC143173
0.6222 Remote Similarity NPC255430
0.6214 Remote Similarity NPC472856
0.6163 Remote Similarity NPC34672
0.6154 Remote Similarity NPC470738
0.6125 Remote Similarity NPC476559
0.6064 Remote Similarity NPC305602
0.6064 Remote Similarity NPC17497
0.5957 Remote Similarity NPC157479
0.5914 Remote Similarity NPC116881
0.5914 Remote Similarity NPC57163
0.5897 Remote Similarity NPC231129
0.5876 Remote Similarity NPC473056
0.5851 Remote Similarity NPC147513
0.5833 Remote Similarity NPC96272
0.5824 Remote Similarity NPC209232
0.5823 Remote Similarity NPC82919
0.5795 Remote Similarity NPC281154
0.5789 Remote Similarity NPC476141
0.5714 Remote Similarity NPC472194
0.5699 Remote Similarity NPC215474
0.5684 Remote Similarity NPC76283
0.5652 Remote Similarity NPC476560
0.5604 Remote Similarity NPC473446
0.5604 Remote Similarity NPC473695
0.56 Remote Similarity NPC247316

  Similar Clinical/Approved Drugs

Similarity level is defined by Tanimoto coefficient (Tc) between two molecules.

●  The left chart: Distribution of similarity level between NPC214125 and all drugs/candidates.
●  The right table: Most similar clinical/approved drugs (Tc>=0.56 or Top200).

Similarity Score Similarity Level Drug ID Developmental Stage
0.9067 High Similarity NPD529 Approved
0.7 Intermediate Similarity NPD815 Approved
0.7 Intermediate Similarity NPD816 Approved
0.6286 Remote Similarity NPD4063 Clinical (unspecified phase)
0.6023 Remote Similarity NPD836 Clinical (unspecified phase)
0.5714 Remote Similarity NPD2905 Discontinued
0.5619 Remote Similarity NPD708 Approved

Structure

External Identifiers

PubChem CID   670971
ChEMBL   CHEMBL1085045
ZINC  

Physicochemical Properties

Molecular Weight:  204.13
ALogP:  -0.6522
MLogP:  2.45
XLogP:  -0.012
# Rotatable Bonds:  1
Polar Surface Area:  23.55
# H-Bond Aceptor:  3
# H-Bond Donor:  0
# Rings:  3
# Heavy Atoms:  15

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