Natural Product: NPC268580

Natural Product ID:  NPC268580
Common Name:   n.a.
IUPAC Name:  
Synonyms:  
Molecular Formula:   C15H22N2O
Standard InCHIKey:  CDDHEMJXKBELBO-NHYWBVRUSA-N
Standard InCHI:  InChI=1S/C15H22N2O/c18-14-7-1-6-13-12-5-3-9-16-8-2-4-11(15(12)16)10-17(13)14/h11,15H,1-10H2/t11-,15-/m0/s1
Canonical SMILES:  O=C1CCCC2=C3[C@@H]4[C@H](CN12)CCCN4CCC3
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
NPO18286 Lycogala epidendrum Species Enteridiidae Eukaryota UNPD*
NPO19912 Vellozia nanuzae Species Velloziaceae Eukaryota UNPD*
NPO19231 Sophora flavescens Species Fabaceae Eukaryota TCM_Taiwan*
NPO21108 Eria anomala Species Orchidaceae Eukaryota UNPD*
NPO20489 Epilobium hirsutum Species Onagraceae Eukaryota UNPD*
NPO16141 Piper regnellii Species Piperaceae Eukaryota UNPD*
NPO28202 Helichrysum tenuifolium Species Asteraceae Eukaryota UNPD*
NPO3430 Sophorae flavescentis radix NA NA NA TCMSP*
NPO18668 Asimina parviflora Species Annonaceae Eukaryota UNPD*
NPO27367 Latrunculia magnifica Species Latrunculiidae Eukaryota UNPD*
NPO12313 Haplophyllum obtusifolium Species Rutaceae Eukaryota UNPD*
NPO3886 Leontice alberti Species Berberidaceae Eukaryota UNPD*
NPO19810 Myxococcus stipitatus Species Myxococcaceae Bacteria UNPD*
NPO121 Fraxinus malacophylla Species Oleaceae Eukaryota UNPD*
NPO16569 Gymnocalycium schickendantzii Species Cactaceae Eukaryota UNPD*
NPO22961 Cordia leucocephala Species Cordiaceae Eukaryota UNPD*
NPO14241 Planchonia grandis Species Asterolecaniidae Eukaryota UNPD*
NPO20142 Embelia schimperi Species Primulaceae Eukaryota UNPD*
NPO21243 Siphonaria capensis Species Siphonariidae Eukaryota UNPD*
NPO4051 Tricholoma columbetta Species Tricholomataceae Eukaryota UNPD*
NPO5903 Conus mus Species Conidae Eukaryota UNPD*
NPO18866 Pteridium esculentum Species Dennstaedtiaceae Eukaryota UNPD*
NPO17849 Centaurea maculosa Species Asteraceae Eukaryota UNPD*
NPO28072 Theonella conica Species Theonellidae Eukaryota UNPD*
NPO17258 Rhinella marina Species Bufonidae Eukaryota UNPD*
NPO19511 Dolabella californica Species Aplysiidae Eukaryota UNPD*
NPO17334 Onopordum acanthium Species Asteraceae Eukaryota UNPD*
NPO21631 Faramea salicifolia Species Rubiaceae Eukaryota UNPD*
NPO22937 Vernonia fagifolia Species Asteraceae Eukaryota UNPD*
NPO12056 Chondrodendron tomentosum Species Menispermaceae Eukaryota UNPD*
NPO19667 Hypericum styphelioides Species Hypericaceae Eukaryota UNPD*
NPO19930 [clostridium] symbiosum Species Lachnospiraceae Bacteria UNPD*
NPO18176 Ephedra sinica Species Ephedraceae Eukaryota UNPD*
NPO19231 Sophora flavescens Species Fabaceae Eukaryota UNPD*
NPO20624 Simarouba glauca Species Simaroubaceae Eukaryota UNPD*
NPO20084 Atraphaxis spinosa Species Polygonaceae Eukaryota UNPD*
NPO20680 Erythrina melanacantha Species Fabaceae Eukaryota UNPD*
NPO21170 Embelia parviflora Species Primulaceae Eukaryota UNPD*
NPO3152 Morella rubra Species Myricaceae Eukaryota UNPD*
NPO13449 Syzygium polycephaloides Species Myrtaceae Eukaryota UNPD*
NPO1059 Sphaeranthus bullatus Species Asteraceae Eukaryota UNPD*
NPO18473 Plathymenia reticulata Species Fabaceae Eukaryota UNPD*
NPO11523 Erysimum leptophyllum Species Brassicaceae Eukaryota UNPD*
NPO20421 Aplophyllum alberti-regelii NA NA NA UNPD*
NPO17560 Pancratium sickenbergeri Species Amaryllidaceae Eukaryota UNPD*
NPO20879 Clerodendrum bungei Species Lamiaceae Eukaryota UNPD*
NPO18143 Dendronephthya griffini Species Nephtheidae Eukaryota UNPD*
NPO19036 Esenbeckia leiocarpa Species Rutaceae Eukaryota UNPD*
NPO21375 Euphorbia nematocypha Species Euphorbiaceae Eukaryota UNPD*
NPO20843 Monsonia senegalensis Species Geraniaceae Eukaryota UNPD*
NPO21038 Lemaireocereus longispinus Species Cactaceae Eukaryota UNPD*
NPO19995 Baccharis neglecta Species Asteraceae Eukaryota UNPD*
NPO21495 Abelia chinensis Species Caprifoliaceae Eukaryota UNPD*
NPO9968 Shigella dysenteriae Species Enterobacteriaceae Bacteria UNPD*
NPO20598 Lythrum salicaria Species Lythraceae Eukaryota UNPD*
NPO21562 Diospyros assimilis Species Ebenaceae Eukaryota UNPD*

  Biological Activity

Target ID Target Type Target Name Target Organism Activity Type Activity Relation Value Unit Reference
NPT91 Cell Line KB Homo sapiens IC50 > 40000 nM 26865176
NPT2 Others Unspecified IC50 > 40000 nM 26865176
NPT82 Cell Line MDA-MB-231 Homo sapiens IC50 > 40000 nM 26865176
NPT81 Cell Line A549 Homo sapiens IC50 > 40000 nM 26865176

  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 NPC268580 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
0.8701 High Similarity NPC308050
0.825 Intermediate Similarity NPC127430
0.825 Intermediate Similarity NPC120699
0.8193 Intermediate Similarity NPC143344
0.8193 Intermediate Similarity NPC234822
0.8193 Intermediate Similarity NPC78058
0.8193 Intermediate Similarity NPC61321
0.8193 Intermediate Similarity NPC135639
0.7765 Intermediate Similarity NPC207048
0.7564 Intermediate Similarity NPC271803
0.7564 Intermediate Similarity NPC68043
0.7564 Intermediate Similarity NPC266383
0.7564 Intermediate Similarity NPC180401
0.7564 Intermediate Similarity NPC48448
0.7564 Intermediate Similarity NPC206241
0.7564 Intermediate Similarity NPC290231
0.7356 Intermediate Similarity NPC116881
0.7356 Intermediate Similarity NPC57163
0.7326 Intermediate Similarity NPC255430
0.7174 Intermediate Similarity NPC145707
0.7108 Intermediate Similarity NPC80447
0.7108 Intermediate Similarity NPC63284
0.7024 Intermediate Similarity NPC320667
0.7024 Intermediate Similarity NPC214125
0.6883 Remote Similarity NPC477461
0.6883 Remote Similarity NPC477459
0.6804 Remote Similarity NPC91036
0.6744 Remote Similarity NPC244256
0.6744 Remote Similarity NPC86452
0.66 Remote Similarity NPC144714
0.66 Remote Similarity NPC100810
0.6591 Remote Similarity NPC267203
0.6591 Remote Similarity NPC132858
0.6591 Remote Similarity NPC77890
0.6484 Remote Similarity NPC124359
0.6463 Remote Similarity NPC76869
0.6463 Remote Similarity NPC477460
0.6355 Remote Similarity NPC143173
0.6346 Remote Similarity NPC472856
0.6211 Remote Similarity NPC168017
0.6133 Remote Similarity NPC151004
0.6133 Remote Similarity NPC228980
0.6133 Remote Similarity NPC243635
0.6082 Remote Similarity NPC178632
0.6022 Remote Similarity NPC215474
0.6 Remote Similarity NPC76283
0.5938 Remote Similarity NPC157479
0.5904 Remote Similarity NPC476559
0.5875 Remote Similarity NPC231129
0.5833 Remote Similarity NPC147513
0.5802 Remote Similarity NPC82919
0.5773 Remote Similarity NPC322672
0.5761 Remote Similarity NPC28529
0.5714 Remote Similarity NPC473525
0.567 Remote Similarity NPC319913
0.566 Remote Similarity NPC474001

  Similar Clinical/Approved Drugs

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

●  The left chart: Distribution of similarity level between NPC268580 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
0.6591 Remote Similarity NPD529 Approved
0.6133 Remote Similarity NPD1821 Approved
0.6133 Remote Similarity NPD1822 Approved
0.6133 Remote Similarity NPD1823 Approved
0.5795 Remote Similarity NPD816 Approved
0.5795 Remote Similarity NPD815 Approved
0.562 Remote Similarity NPD3549 Approved
0.562 Remote Similarity NPD3547 Approved
0.562 Remote Similarity NPD3550 Clinical (unspecified phase)

Structure

External Identifiers

PubChem CID  
ChEMBL   CHEMBL3765820
ZINC  

Physicochemical Properties

Molecular Weight:  246.17
ALogP:  -1.3735
MLogP:  2.78
XLogP:  0.647
# 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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General Info & Identifiers & Properties  
Structure MOL file  
Source Organisms  
Biological Activities  
Similar NPs/Drugs