Natural Product: NPC78058

Natural Product ID:  NPC78058
Common Name:   n.a.
IUPAC Name:  
Synonyms:  
Molecular Formula:   C15H20N2O
Standard InCHIKey:  FQEQMASDZFXSJI-UPJWGTAASA-N
Standard InCHI:  InChI=1S/C15H20N2O/c18-15-6-3-5-14-11-8-12(10-17(14)15)13-4-1-2-7-16(13)9-11/h3,5-6,11-13H,1-2,4,7-10H2/t11-,12-,13+/m1/s1
Canonical SMILES:  O=c1cccc2n1C[C@H]1C[C@@H]2CN2[C@H]1CCCC2
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
NPO18668 Asimina parviflora Species Annonaceae Eukaryota UNPD*
NPO19912 Vellozia nanuzae Species Velloziaceae Eukaryota UNPD*
NPO4051 Tricholoma columbetta Species Tricholomataceae Eukaryota UNPD*
NPO18286 Lycogala epidendrum Species Enteridiidae Eukaryota UNPD*
NPO28753 Saccopetalum tomentosum NA NA NA UNPD*
NPO20084 Atraphaxis spinosa Species Polygonaceae Eukaryota UNPD*
NPO19810 Myxococcus stipitatus Species Myxococcaceae Bacteria UNPD*
NPO20680 Erythrina melanacantha Species Fabaceae Eukaryota UNPD*
NPO21495 Abelia chinensis Species Caprifoliaceae Eukaryota UNPD*
NPO19511 Dolabella californica Species Aplysiidae Eukaryota UNPD*
NPO21038 Lemaireocereus longispinus Species Cactaceae Eukaryota UNPD*
NPO16141 Piper regnellii Species Piperaceae Eukaryota UNPD*
NPO20598 Lythrum salicaria Species Lythraceae Eukaryota UNPD*
NPO21375 Euphorbia nematocypha Species Euphorbiaceae Eukaryota UNPD*
NPO5900 Sophorae tonkinensis radix et rhizome NA NA NA TCMSP*
NPO21170 Embelia parviflora Species Primulaceae Eukaryota UNPD*
NPO3152 Morella rubra Species Myricaceae Eukaryota UNPD*
NPO19667 Hypericum styphelioides Species Hypericaceae Eukaryota UNPD*
NPO17334 Onopordum acanthium Species Asteraceae Eukaryota UNPD*
NPO12056 Chondrodendron tomentosum Species Menispermaceae Eukaryota UNPD*
NPO19231 Sophora flavescens Species Fabaceae Eukaryota TM-MC*
NPO20624 Simarouba glauca Species Simaroubaceae Eukaryota UNPD*
NPO13449 Syzygium polycephaloides Species Myrtaceae Eukaryota UNPD*
NPO17258 Rhinella marina Species Bufonidae Eukaryota UNPD*
NPO12723 Pteronia paniculata Species Asteraceae Eukaryota UNPD*
NPO20142 Embelia schimperi Species Primulaceae Eukaryota UNPD*
NPO18143 Dendronephthya griffini Species Nephtheidae Eukaryota UNPD*
NPO17849 Centaurea maculosa Species Asteraceae Eukaryota UNPD*
NPO21386 Catenicella cribraria Species Catenicellidae Eukaryota UNPD*
NPO19231 Sophora flavescens Species Fabaceae Eukaryota UNPD*
NPO18473 Plathymenia reticulata Species Fabaceae Eukaryota UNPD*
NPO11523 Erysimum leptophyllum Species Brassicaceae Eukaryota UNPD*
NPO19995 Baccharis neglecta Species Asteraceae Eukaryota UNPD*
NPO18866 Pteridium esculentum Species Dennstaedtiaceae Eukaryota UNPD*
NPO20879 Clerodendrum bungei Species Lamiaceae Eukaryota UNPD*
NPO19036 Esenbeckia leiocarpa Species Rutaceae Eukaryota UNPD*
NPO28202 Helichrysum tenuifolium Species Asteraceae Eukaryota UNPD*
NPO22937 Vernonia fagifolia Species Asteraceae Eukaryota UNPD*
NPO21631 Faramea salicifolia Species Rubiaceae Eukaryota UNPD*
NPO20489 Epilobium hirsutum Species Onagraceae Eukaryota UNPD*
NPO28072 Theonella conica Species Theonellidae Eukaryota UNPD*
NPO18176 Ephedra sinica Species Ephedraceae Eukaryota UNPD*
NPO21243 Siphonaria capensis Species Siphonariidae Eukaryota UNPD*
NPO20843 Monsonia senegalensis Species Geraniaceae Eukaryota UNPD*
NPO20421 Aplophyllum alberti-regelii NA NA NA UNPD*
NPO14241 Planchonia grandis Species Asterolecaniidae Eukaryota UNPD*
NPO3543 Araliorhamnus vaginata NA NA NA UNPD*
NPO28566 Calceolaria lepida Species Calceolariaceae Eukaryota UNPD*
NPO16569 Gymnocalycium schickendantzii Species Cactaceae Eukaryota UNPD*
NPO9968 Shigella dysenteriae Species Enterobacteriaceae Bacteria UNPD*
NPO21562 Diospyros assimilis Species Ebenaceae Eukaryota UNPD*
NPO21108 Eria anomala Species Orchidaceae Eukaryota UNPD*
NPO22961 Cordia leucocephala Species Cordiaceae Eukaryota UNPD*
NPO5903 Conus mus Species Conidae Eukaryota UNPD*
NPO27367 Latrunculia magnifica Species Latrunculiidae Eukaryota UNPD*
NPO12313 Haplophyllum obtusifolium Species Rutaceae Eukaryota UNPD*
NPO17560 Pancratium sickenbergeri Species Amaryllidaceae Eukaryota UNPD*

  Biological Activity

Target ID Target Type Target Name Target Organism Activity Type Activity Relation Value Unit Reference
NPT48 Individual Protein Lysine-specific demethylase 4D-like Homo sapiens Potency = 35481.3 nM PubChem BioAssay data set
NPT442 Individual Protein Ferritin light chain Equus caballus Potency = 50118.7 nM PubChem BioAssay data set
NPT6 Organism Plasmodium falciparum Plasmodium falciparum Potency 18526 nM PubChem BioAssay data set

  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 NPC78058 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 NPC234822
1.0 High Similarity NPC143344
1.0 High Similarity NPC61321
1.0 High Similarity NPC135639
0.9359 High Similarity NPC120699
0.9359 High Similarity NPC127430
0.8861 High Similarity NPC308050
0.8846 High Similarity NPC63284
0.8795 High Similarity NPC207048
0.8734 High Similarity NPC320667
0.8734 High Similarity NPC214125
0.8395 Intermediate Similarity NPC86452
0.8395 Intermediate Similarity NPC244256
0.8193 Intermediate Similarity NPC268580
0.8193 Intermediate Similarity NPC77890
0.8193 Intermediate Similarity NPC267203
0.8193 Intermediate Similarity NPC132858
0.8111 Intermediate Similarity NPC145707
0.7684 Intermediate Similarity NPC91036
0.7449 Intermediate Similarity NPC144714
0.7449 Intermediate Similarity NPC100810
0.7303 Intermediate Similarity NPC255430
0.7157 Intermediate Similarity NPC472856
0.6914 Remote Similarity NPC206660
0.6774 Remote Similarity NPC116881
0.6774 Remote Similarity NPC57163
0.675 Remote Similarity NPC42477
0.6667 Remote Similarity NPC477461
0.6667 Remote Similarity NPC477459
0.6556 Remote Similarity NPC25513
0.6514 Remote Similarity NPC143173
0.6506 Remote Similarity NPC476559
0.6322 Remote Similarity NPC48448
0.6322 Remote Similarity NPC290231
0.6322 Remote Similarity NPC206241
0.6322 Remote Similarity NPC68043
0.6322 Remote Similarity NPC180401
0.6322 Remote Similarity NPC271803
0.6322 Remote Similarity NPC266383
0.6296 Remote Similarity NPC231129
0.6289 Remote Similarity NPC157479
0.6279 Remote Similarity NPC76869
0.6279 Remote Similarity NPC477460
0.6265 Remote Similarity NPC252684
0.622 Remote Similarity NPC82919
0.6186 Remote Similarity NPC147513
0.6154 Remote Similarity NPC34672
0.6129 Remote Similarity NPC28529
0.6098 Remote Similarity NPC385
0.6061 Remote Similarity NPC305602
0.6061 Remote Similarity NPC17497
0.6042 Remote Similarity NPC215474
0.604 Remote Similarity NPC473056
0.6024 Remote Similarity NPC133923
0.602 Remote Similarity NPC76283
0.6 Remote Similarity NPC476560
0.5978 Remote Similarity NPC80447
0.5957 Remote Similarity NPC473446
0.5957 Remote Similarity NPC473695
0.5833 Remote Similarity NPC474001
0.5833 Remote Similarity NPC209232
0.5773 Remote Similarity NPC90150
0.5769 Remote Similarity NPC247316
0.575 Remote Similarity NPC228980
0.575 Remote Similarity NPC243635
0.575 Remote Similarity NPC151004
0.5701 Remote Similarity NPC472258
0.566 Remote Similarity NPC256452
0.5638 Remote Similarity NPC281154

  Similar Clinical/Approved Drugs

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

●  The left chart: Distribution of similarity level between NPC78058 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
0.8193 Intermediate Similarity NPD529 Approved
0.6744 Remote Similarity NPD816 Approved
0.6744 Remote Similarity NPD815 Approved
0.6422 Remote Similarity NPD4063 Clinical (unspecified phase)
0.5902 Remote Similarity NPD3549 Approved
0.5902 Remote Similarity NPD3550 Clinical (unspecified phase)
0.5902 Remote Similarity NPD3547 Approved
0.575 Remote Similarity NPD1821 Approved
0.575 Remote Similarity NPD1823 Approved
0.575 Remote Similarity NPD1822 Approved
0.5641 Remote Similarity NPD5180 Approved
0.5641 Remote Similarity NPD5179 Approved
0.5641 Remote Similarity NPD5181 Approved

Structure

External Identifiers

PubChem CID   638234
ChEMBL   CHEMBL1324708
ZINC  

Physicochemical Properties

Molecular Weight:  244.16
ALogP:  -1.6689
MLogP:  2.78
XLogP:  0.889
# Rotatable Bonds:  0
Polar Surface Area:  23.55
# H-Bond Aceptor:  3
# H-Bond Donor:  0
# Rings:  4
# Heavy Atoms:  18

Download Data

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Structure MOL file  
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Biological Activities  
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